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

C28H28ClN3O4S — CID 66707108

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

butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707108) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

• Compound Name: butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• PubChem CID: 66707108
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
• SMILES: Clc1ccc2c(c1NCc1ccc3nc(-c4ccccc4)sc3c1)CCNCC2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H22ClN3S.C4H6O4/c25-20-8-7-17-10-12-26-13-11-19(17)23(20)27-15-16-6-9-21-22(14-16)29-24(28-21)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,14,26-27H,10-13,15H2;1-2H2,(H,5,6)(H,7,8)
• InChIKey: OQAKCDYJOSGFLS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 111.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707108) is butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

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

The canonical SMILES for butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc3nc(-c4ccccc4)sc3c1)CCNCC2.O=C(O)CCC(=O)O.

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

The InChIKey is OQAKCDYJOSGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3S.C4H6O4/c25-20-8-7-17-10-12-26-13-11-19(17)23(20)27-15-16-6-9-21-22(14-16)29-24(28-21)18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,14,26-27H,10-13,15H2;1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 538.07 g/mol, XLogP of 5.85, 7 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-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).