N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide

C21H26N2O2S — CID 90631414

IUPACN-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-5-3-4-6-19(16)20-11-12-23(13-14-26-20)21(24)22-15-17-7-9-18(25-2)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,22,24)
InChIKeyPPCHPXULFYQOPW-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.39
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide

N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631414) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631414
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-5-3-4-6-19(16)20-11-12-23(13-14-26-20)21(24)22-15-17-7-9-18(25-2)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,22,24)
InChIKeyPPCHPXULFYQOPW-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-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

N-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631252
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
7-(2-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,4-thiazepane-4-carboxamide
CID 90631400
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
4-N-[(4-methoxyphenyl)methyl]-1-N-[(6-methyl-3-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 154839476
4-(methanesulfonamido)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 53498362
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
N-benzyl-4-[(4-methoxybenzoyl)amino]piperidine-1-carboxamide
CID 24793478
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide (CID 90631414) is N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide is COc1ccc(CNC(=O)N2CCSC(c3ccccc3C)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is PPCHPXULFYQOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-5-3-4-6-19(16)20-11-12-23(13-14-26-20)21(24)22-15-17-7-9-18(25-2)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,22,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).