(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C16H20N4O2S — CID 97456988

IUPAC(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1c(CNC(=O)[C@H]2CC(=O)N(C)[C@H]2c2cccs2)cnn1C
InChIInChI=1S/C16H20N4O2S/c1-10-11(9-18-20(10)3)8-17-16(22)12-7-14(21)19(2)15(12)13-5-4-6-23-13/h4-6,9,12,15H,7-8H2,1-3H3,(H,17,22)/t12-,15+/m0/s1
InChIKeyRKVSSYLSGCTDTB-SWLSCSKDSA-N
MW332.43 g/mol
LogP1.63
Rot. Bonds4

About (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 97456988) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID97456988
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1c(CNC(=O)[C@H]2CC(=O)N(C)[C@H]2c2cccs2)cnn1C
InChIInChI=1S/C16H20N4O2S/c1-10-11(9-18-20(10)3)8-17-16(22)12-7-14(21)19(2)15(12)13-5-4-6-23-13/h4-6,9,12,15H,7-8H2,1-3H3,(H,17,22)/t12-,15+/m0/s1
InChIKeyRKVSSYLSGCTDTB-SWLSCSKDSA-N
XLogP1.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 97457005
(2S,3R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740514
4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125151166
methyl 1,5-dimethyl-4-[(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]pyrazole-3-carboxylate
CID 110280725
1-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538089
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
1-methyl-5-oxo-2-thiophen-2-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 91947429
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 47023701
(2R,3R)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738303
(2S,3S)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738302
2-[methyl-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119172352

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 97456988) is (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1c(CNC(=O)[C@H]2CC(=O)N(C)[C@H]2c2cccs2)cnn1C.
What is the InChIKey of (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is RKVSSYLSGCTDTB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-11(9-18-20(10)3)8-17-16(22)12-7-14(21)19(2)15(12)13-5-4-6-23-13/h4-6,9,12,15H,7-8H2,1-3H3,(H,17,22)/t12-,15+/m0/s1.
What are the key properties of (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97456988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).