7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide

C20H23ClN2OS — CID 90629886

IUPAC7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCSC(c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C20H23ClN2OS/c1-14-7-8-16(13-15(14)2)22-20(24)23-10-9-19(25-12-11-23)17-5-3-4-6-18(17)21/h3-8,13,19H,9-12H2,1-2H3,(H,22,24)
InChIKeyBFVDQWAJTPTTAR-UHFFFAOYSA-N
MW374.94 g/mol
LogP5.67
Rot. Bonds2

About 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide

7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90629886) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90629886
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC Name7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCSC(c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C20H23ClN2OS/c1-14-7-8-16(13-15(14)2)22-20(24)23-10-9-19(25-12-11-23)17-5-3-4-6-18(17)21/h3-8,13,19H,9-12H2,1-2H3,(H,22,24)
InChIKeyBFVDQWAJTPTTAR-UHFFFAOYSA-N
XLogP5.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
CID 90631400
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
4-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide (CID 90629886) is 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide is Cc1ccc(NC(=O)N2CCSC(c3ccccc3Cl)CC2)cc1C.
What is the InChIKey of 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is BFVDQWAJTPTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-14-7-8-16(13-15(14)2)22-20(24)23-10-9-19(25-12-11-23)17-5-3-4-6-18(17)21/h3-8,13,19H,9-12H2,1-2H3,(H,22,24).
What are the key properties of 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide?
7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 374.94 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).