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

C27H30ClF3N4O4S — CID 87410059

About butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine (PubChem CID 87410059) has the molecular formula C27H30ClF3N4O4S and a molecular weight of 599.08 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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine
• PubChem CID: 87410059
• Molecular Formula: C27H30ClF3N4O4S
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.16
• IUPAC Name: butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine
• SMILES: FC(F)(F)CCNc1nc(-c2ccc(CNc3c(Cl)ccc4c3CCNCC4)cc2)cs1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C23H24ClF3N4S.C4H6O4/c24-19-6-5-16-7-10-28-11-8-18(16)21(19)30-13-15-1-3-17(4-2-15)20-14-32-22(31-20)29-12-9-23(25,26)27;5-3(6)1-2-4(7)8/h1-6,14,28,30H,7-13H2,(H,29,31);1-2H2,(H,5,6)(H,7,8)
• InChIKey: HZSNJLHPCXRQEX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 123.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	6.06
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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine (CID 87410059) is butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine is FC(F)(F)CCNc1nc(-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine?

The InChIKey is HZSNJLHPCXRQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4S.C4H6O4/c24-19-6-5-16-7-10-28-11-8-18(16)21(19)30-13-15-1-3-17(4-2-15)20-14-32-22(31-20)29-12-9-23(25,26)27;5-3(6)1-2-4(7)8/h1-6,14,28,30H,7-13H2,(H,29,31);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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine has a molecular weight of 599.08 g/mol, XLogP of 6.06, 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-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87410059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).