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

C28H35ClN4O4S — CID 89147624

About butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-2-amine (PubChem CID 89147624) has the molecular formula C28H35ClN4O4S and a molecular weight of 559.13 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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-2-amine
• PubChem CID: 89147624
• Molecular Formula: C28H35ClN4O4S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.21
• IUPAC Name: butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(2-methylpropyl)-1,3-thiazol-2-amine
• SMILES: CC(C)CNc1nc(-c2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)cs1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H29ClN4S.C4H6O4/c1-16(2)13-28-24-29-22(15-30-24)19-5-3-17(4-6-19)14-27-23-20-10-12-26-11-9-18(20)7-8-21(23)25;5-3(6)1-2-4(7)8/h3-8,15-16,26-27H,9-14H2,1-2H3,(H,28,29);1-2H2,(H,5,6)(H,7,8)
• InChIKey: XISZQRCCFSJFBN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 123.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	5.77
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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-2-amine (CID 89147624) is butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-2-amine is CC(C)CNc1nc(-c2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)cs1.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-(2-methylpropyl)-1,3-thiazol-2-amine?

The InChIKey is XISZQRCCFSJFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4S.C4H6O4/c1-16(2)13-28-24-29-22(15-30-24)19-5-3-17(4-6-19)14-27-23-20-10-12-26-11-9-18(20)7-8-21(23)25;5-3(6)1-2-4(7)8/h3-8,15-16,26-27H,9-14H2,1-2H3,(H,28,29);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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-2-amine has a molecular weight of 559.13 g/mol, XLogP of 5.77, 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-(2-methylpropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 89147624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).