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

C25H24ClN3S — CID 68974076

IUPACN-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc3nc(Cc4ccccc4)sc3c1)CCNCC2
InChIInChI=1S/C25H24ClN3S/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/h1-9,14,27-28H,10-13,15-16H2
InChIKeyUAKSRBXQCPSUJT-UHFFFAOYSA-N
MW434.01 g/mol
LogP5.84
Rot. Bonds5

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

N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 68974076) has the molecular formula C25H24ClN3S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID68974076
Molecular FormulaC25H24ClN3S
Molecular Weight434.01 g/mol
Exact Mass433.14
IUPAC NameN-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc3nc(Cc4ccccc4)sc3c1)CCNCC2
InChIInChI=1S/C25H24ClN3S/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/h1-9,14,27-28H,10-13,15-16H2
InChIKeyUAKSRBXQCPSUJT-UHFFFAOYSA-N
XLogP5.84
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.01
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-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 N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 68974076) is N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc3nc(Cc4ccccc4)sc3c1)CCNCC2.
What is the InChIKey of N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is UAKSRBXQCPSUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3S/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/h1-9,14,27-28H,10-13,15-16H2.
What are the key properties of N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 434.01 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-benzothiazol-6-yl)methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 68974076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).