4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride

C23H30Cl2N2OS — CID 66707080

IUPAC4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)CNC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1.Cl
InChIInChI=1S/C23H29ClN2OS.ClH/c1-23(2,3)15-26-22(27)18-6-4-16(5-7-18)14-28-21-19-11-13-25-12-10-17(19)8-9-20(21)24;/h4-9,25H,10-15H2,1-3H3,(H,26,27);1H
InChIKeyZMLSJLVJSNOVKY-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.52
Rot. Bonds5

About 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride (PubChem CID 66707080) has the molecular formula C23H30Cl2N2OS and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
PubChem CID66707080
Molecular FormulaC23H30Cl2N2OS
Molecular Weight453.48 g/mol
Exact Mass452.15
IUPAC Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)CNC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1.Cl
InChIInChI=1S/C23H29ClN2OS.ClH/c1-23(2,3)15-26-22(27)18-6-4-16(5-7-18)14-28-21-19-11-13-25-12-10-17(19)8-9-20(21)24;/h4-9,25H,10-15H2,1-3H3,(H,26,27);1H
InChIKeyZMLSJLVJSNOVKY-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride (CID 66707080) is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride is CC(C)(C)CNC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1.Cl.
What is the InChIKey of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
The InChIKey is ZMLSJLVJSNOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS.ClH/c1-23(2,3)15-26-22(27)18-6-4-16(5-7-18)14-28-21-19-11-13-25-12-10-17(19)8-9-20(21)24;/h4-9,25H,10-15H2,1-3H3,(H,26,27);1H.
What are the key properties of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride?
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride has a molecular weight of 453.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 66707080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).