(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C16H20N4O2S — CID 95739107

IUPAC(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1CCC(=O)N1Cc1cccs1
InChIInChI=1S/C16H20N4O2S/c21-15-5-4-14(20(15)11-13-3-1-10-23-13)16(22)18-6-2-8-19-9-7-17-12-19/h1,3,7,9-10,12,14H,2,4-6,8,11H2,(H,18,22)/t14-/m0/s1
InChIKeyRVFWOEAPFKHERE-AWEZNQCLSA-N
MW332.43 g/mol
LogP1.64
Rot. Bonds7

About (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 95739107) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID95739107
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1CCC(=O)N1Cc1cccs1
InChIInChI=1S/C16H20N4O2S/c21-15-5-4-14(20(15)11-13-3-1-10-23-13)16(22)18-6-2-8-19-9-7-17-12-19/h1,3,7,9-10,12,14H,2,4-6,8,11H2,(H,18,22)/t14-/m0/s1
InChIKeyRVFWOEAPFKHERE-AWEZNQCLSA-N
XLogP1.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]-5-methylthiophene-2-carboxamide
CID 13371091
N-[4-(1H-imidazol-1-yl)butyl]-2-thiophenecarboxamide
CID 13371093
N-[1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-(2-thienyl)vinyl]-2-thiophenecarboxamide
CID 5764699
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 3205411
N-(3-imidazol-1-ylpropyl)-3-methylthiophene-2-carboxamide
CID 35523911
N-(3-imidazol-1-ylpropyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 45829762
N-(2-imidazol-1-ylethyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 45830128
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 45830130
1-(1-Imidazol-1-ylpropan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 47220679
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 51083644
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 51084841

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 95739107) is (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCCCn1ccnc1)[C@@H]1CCC(=O)N1Cc1cccs1.
What is the InChIKey of (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RVFWOEAPFKHERE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-15-5-4-14(20(15)11-13-3-1-10-23-13)16(22)18-6-2-8-19-9-7-17-12-19/h1,3,7,9-10,12,14H,2,4-6,8,11H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95739107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).