CAS 570407-42-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-amine

2.1.2 InChI

InChI=1S/C17H23ClN4S2/c18-12-10-14(23-11-12)15-16(24-17(19)20-15)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h10-11,13H,1-9H2,(H2,19,20)

2.1.3 InChI Key

FQQOPZRSAIEOGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)N)C4=CC(=CS4)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 570407-42-0

2. Starbld0039392

3. Schembl1668079

4. Amy40539

5. 2-amino-4-(4-chlorothien-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazole

6. 4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-amine

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃ClN₄S₂
Molecular Weight	383.0 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	382.1052668 g/mol
Monoisotopic Mass	382.1052668 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	415
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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