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

C24H23Cl2N3S — CID 66706894

IUPAC7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.Clc1ccc2c(c1NCc1ccc3nc(-c4ccccc4)sc3c1)CCNCC2
InChIInChI=1S/C24H22ClN3S.ClH/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;/h1-9,14,26-27H,10-13,15H2;1H
InChIKeyIOYNDNUNLQPSJP-UHFFFAOYSA-N
MW456.44 g/mol
LogP6.34
Rot. Bonds4

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

7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (PubChem CID 66706894) has the molecular formula C24H23Cl2N3S and a molecular weight of 456.44 g/mol. Its IUPAC name is 7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
PubChem CID66706894
Molecular FormulaC24H23Cl2N3S
Molecular Weight456.44 g/mol
Exact Mass455.10
IUPAC Name7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.Clc1ccc2c(c1NCc1ccc3nc(-c4ccccc4)sc3c1)CCNCC2
InChIInChI=1S/C24H22ClN3S.ClH/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;/h1-9,14,26-27H,10-13,15H2;1H
InChIKeyIOYNDNUNLQPSJP-UHFFFAOYSA-N
XLogP6.34
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2-phenyl-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-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (CID 66706894) is 7-chloro-N-[(2-phenyl-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-phenyl-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-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is Cl.Clc1ccc2c(c1NCc1ccc3nc(-c4ccccc4)sc3c1)CCNCC2.
What is the InChIKey of 7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The InChIKey is IOYNDNUNLQPSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3S.ClH/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;/h1-9,14,26-27H,10-13,15H2;1H.
What are the key properties of 7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride has a molecular weight of 456.44 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is sourced from PubChem (CID 66706894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).