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

C25H30ClN3S — CID 66706868

IUPAC7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc3nc(CC4CCCCC4)sc3c1)CCNCC2
InChIInChI=1S/C25H30ClN3S/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
InChIKeyHRPALCXEIJWYOW-UHFFFAOYSA-N
MW440.06 g/mol
LogP6.37
Rot. Bonds5

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

7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706868) has the molecular formula C25H30ClN3S and a molecular weight of 440.06 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.

Molecular Properties

Compound Name7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706868
Molecular FormulaC25H30ClN3S
Molecular Weight440.06 g/mol
Exact Mass439.18
IUPAC Name7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc3nc(CC4CCCCC4)sc3c1)CCNCC2
InChIInChI=1S/C25H30ClN3S/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
InChIKeyHRPALCXEIJWYOW-UHFFFAOYSA-N
XLogP6.37
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.06
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 66706868) is 7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
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?
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 is 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?
The InChIKey is HRPALCXEIJWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3S/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.
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?
7-chloro-N-[[2-(cyclohexylmethyl)-1,3-benzothiazol-6-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 440.06 g/mol, XLogP of 6.37, 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 is sourced from PubChem (CID 66706868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).