butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine

C31H39ClN4O4S — CID 87410055

About butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine

butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine (PubChem CID 87410055) has the molecular formula C31H39ClN4O4S and a molecular weight of 599.20 g/mol. Its IUPAC name is butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine
• PubChem CID: 87410055
• Molecular Formula: C31H39ClN4O4S
• Molecular Weight: 599.20 g/mol
• Exact Mass: 598.24
• IUPAC Name: butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine
• SMILES: Clc1ccc2c(c1NCc1ccc(-c3csc(NCC4CCCCC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C27H33ClN4S.C4H6O4/c28-24-11-10-21-12-14-29-15-13-23(21)26(24)30-16-20-6-8-22(9-7-20)25-18-33-27(32-25)31-17-19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h6-11,18-19,29-30H,1-5,12-17H2,(H,31,32);1-2H2,(H,5,6)(H,7,8)
• InChIKey: MMLHWVIAJDQHKA-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 123.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.20
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine?

The IUPAC name of butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine (CID 87410055) is butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine?

The canonical SMILES for butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine is Clc1ccc2c(c1NCc1ccc(-c3csc(NCC4CCCCC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine?

The InChIKey is MMLHWVIAJDQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4S.C4H6O4/c28-24-11-10-21-12-14-29-15-13-23(21)26(24)30-16-20-6-8-22(9-7-20)25-18-33-27(32-25)31-17-19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h6-11,18-19,29-30H,1-5,12-17H2,(H,31,32);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine?

butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine has a molecular weight of 599.20 g/mol, XLogP of 6.69, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(cyclohexylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87410055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).