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

C25H31Cl2N3S — CID 66706867

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

7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (PubChem CID 66706867) has the molecular formula C25H31Cl2N3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.

Molecular Properties

• Compound Name: 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
• PubChem CID: 66706867
• Molecular Formula: C25H31Cl2N3S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 475.16
• IUPAC Name: 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
• SMILES: Cl.Clc1ccc2c(c1NCc1ccc3nc(CC4CCCCC4)sc3c1)CCNCC2
• InChI: InChI=1S/C25H30ClN3S.ClH/c26-21-8-7-19-10-12-27-13-11-20(19)25(21)28-16-18-6-9-22-23(14-18)30-24(29-22)15-17-4-2-1-3-5-17;/h6-9,14,17,27-28H,1-5,10-13,15-16H2;1H
• InChIKey: CJOKGTIWHLRDRQ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (CID 66706867) is 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.

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

The canonical SMILES for 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is Cl.Clc1ccc2c(c1NCc1ccc3nc(CC4CCCCC4)sc3c1)CCNCC2.

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

The InChIKey is CJOKGTIWHLRDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3S.ClH/c26-21-8-7-19-10-12-27-13-11-20(19)25(21)28-16-18-6-9-22-23(14-18)30-24(29-22)15-17-4-2-1-3-5-17;/h6-9,14,17,27-28H,1-5,10-13,15-16H2;1H.

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

7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride has a molecular weight of 476.52 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is sourced from PubChem (CID 66706867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).