N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide

C21H26N2O3S — CID 31797256

IUPACN-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C21H26N2O3S/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyOVWQRGQISUGUHU-SFHVURJKSA-N
MW386.52 g/mol
LogP4.02
Rot. Bonds6

About N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 31797256) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID31797256
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCNC(=O)c2cccs2)cc1
InChIInChI=1S/C21H26N2O3S/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyOVWQRGQISUGUHU-SFHVURJKSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 42932762
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 42920543
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 78795052
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 18104395
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-(4-methoxyphenyl)-N-(1-thiophen-2-ylpropan-2-yl)azepane-1-carboxamide
CID 112837697
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 17473150
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide (CID 31797256) is N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide is COc1ccc([C@@H]2CCCCCN2C(=O)CCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is OVWQRGQISUGUHU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 31797256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).