(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C18H27N3O2S — CID 97012952

IUPAC(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)N1CCC[C@H]1c1cccs1)N1CCCCCC1
InChIInChI=1S/C18H27N3O2S/c22-17(20-11-3-1-2-4-12-20)9-10-19-18(23)21-13-5-7-15(21)16-8-6-14-24-16/h6,8,14-15H,1-5,7,9-13H2,(H,19,23)/t15-/m0/s1
InChIKeyXBYUJIUTSCYBRC-HNNXBMFYSA-N
MW349.50 g/mol
LogP3.39
Rot. Bonds4

About (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 97012952) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID97012952
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)N1CCC[C@H]1c1cccs1)N1CCCCCC1
InChIInChI=1S/C18H27N3O2S/c22-17(20-11-3-1-2-4-12-20)9-10-19-18(23)21-13-5-7-15(21)16-8-6-14-24-16/h6,8,14-15H,1-5,7,9-13H2,(H,19,23)/t15-/m0/s1
InChIKeyXBYUJIUTSCYBRC-HNNXBMFYSA-N
XLogP3.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
N-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51084945
(2R)-N-(3-methoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503190
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
(2S)-N-[[(3S)-oxolan-3-yl]methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94124343
(2S)-N-[2-(pyrazin-2-ylamino)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 95133730
(3S)-3-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 94184145
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94171528
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 97012952) is (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is O=C(CCNC(=O)N1CCC[C@H]1c1cccs1)N1CCCCCC1.
What is the InChIKey of (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is XBYUJIUTSCYBRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-17(20-11-3-1-2-4-12-20)9-10-19-18(23)21-13-5-7-15(21)16-8-6-14-24-16/h6,8,14-15H,1-5,7,9-13H2,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 97012952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).