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

C32H40ClN3O4S — CID 160608228

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

butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 160608228) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

• Compound Name: butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• PubChem CID: 160608228
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• SMILES: Clc1ccc2c(c1NCc1ccc(-c3csc(CCC4CCCCC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C28H34ClN3S.C4H6O4/c29-25-12-11-22-14-16-30-17-15-24(22)28(25)31-18-21-6-9-23(10-7-21)26-19-33-27(32-26)13-8-20-4-2-1-3-5-20;5-3(6)1-2-4(7)8/h6-7,9-12,19-20,30-31H,1-5,8,13-18H2;1-2H2,(H,5,6)(H,7,8)
• InChIKey: RFDVYPBGAZOXQP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 160608228) is butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

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

The canonical SMILES for butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(-c3csc(CCC4CCCCC4)n3)cc1)CCNCC2.O=C(O)CCC(=O)O.

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

The InChIKey is RFDVYPBGAZOXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3S.C4H6O4/c29-25-12-11-22-14-16-30-17-15-24(22)28(25)31-18-21-6-9-23(10-7-21)26-19-33-27(32-26)13-8-20-4-2-1-3-5-20;5-3(6)1-2-4(7)8/h6-7,9-12,19-20,30-31H,1-5,8,13-18H2;1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 598.21 g/mol, XLogP of 7.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;7-chloro-N-[[4-[2-(2-cyclohexylethyl)-1,3-thiazol-4-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 160608228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).