2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide

C21H28N2O2S — CID 112837697

IUPAC2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)NC(C)Cc2cccs2)cc1
InChIInChI=1S/C21H28N2O2S/c1-16(15-19-7-6-14-26-19)22-21(24)23-13-5-3-4-8-20(23)17-9-11-18(25-2)12-10-17/h6-7,9-12,14,16,20H,3-5,8,13,15H2,1-2H3,(H,22,24)
InChIKeyCBLTWCVIAMWOJJ-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.01
Rot. Bonds5

About 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide

2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide (PubChem CID 112837697) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide
PubChem CID112837697
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)NC(C)Cc2cccs2)cc1
InChIInChI=1S/C21H28N2O2S/c1-16(15-19-7-6-14-26-19)22-21(24)23-13-5-3-4-8-20(23)17-9-11-18(25-2)12-10-17/h6-7,9-12,14,16,20H,3-5,8,13,15H2,1-2H3,(H,22,24)
InChIKeyCBLTWCVIAMWOJJ-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-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

(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 31797256
(2S)-2-(4-methoxyphenyl)-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]pyrrolidine-1-carboxamide
CID 94102282
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
(2R)-2-(4-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azepane-1-carboxamide
CID 97004854
(2S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121994
(2R)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121992
(2R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94121993
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 56796210
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide (CID 112837697) is 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide is COc1ccc(C2CCCCCN2C(=O)NC(C)Cc2cccs2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide?
The InChIKey is CBLTWCVIAMWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16(15-19-7-6-14-26-19)22-21(24)23-13-5-3-4-8-20(23)17-9-11-18(25-2)12-10-17/h6-7,9-12,14,16,20H,3-5,8,13,15H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide?
2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide has a molecular weight of 372.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 112837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).