(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C16H18N4O2S — CID 40741530

IUPAC(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1
InChIInChI=1S/C16H18N4O2S/c1-9-5-4-6-13(10(9)2)20-8-12(7-14(20)21)15(22)17-16-19-18-11(3)23-16/h4-6,12H,7-8H2,1-3H3,(H,17,19,22)/t12-/m0/s1
InChIKeyOOUAKMCUQIVRBA-LBPRGKRZSA-N
MW330.41 g/mol
LogP2.45
Rot. Bonds3

About (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40741530) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID40741530
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1
InChIInChI=1S/C16H18N4O2S/c1-9-5-4-6-13(10(9)2)20-8-12(7-14(20)21)15(22)17-16-19-18-11(3)23-16/h4-6,12H,7-8H2,1-3H3,(H,17,19,22)/t12-/m0/s1
InChIKeyOOUAKMCUQIVRBA-LBPRGKRZSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7425535
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7425543
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7369903
1-(3-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120633
(3R)-1-(1,2-dihydroacenaphthylen-5-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 1085747
1-(2,3-dimethylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 46651550
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6463897
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
1-(2,3-dimethylphenyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 51147058
1-(3,5-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120874
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 40741530) is (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)s1.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OOUAKMCUQIVRBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-9-5-4-6-13(10(9)2)20-8-12(7-14(20)21)15(22)17-16-19-18-11(3)23-16/h4-6,12H,7-8H2,1-3H3,(H,17,19,22)/t12-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40741530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).