2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

C21H20N4O4S2 — CID 27777343

IUPAC2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O
InChIInChI=1S/C21H20N4O4S2/c1-14-7-5-6-10-17(14)25-12-15(11-19(25)27)20-23-24-21(30-20)22-18(26)13-31(28,29)16-8-3-2-4-9-16/h2-10,15H,11-13H2,1H3,(H,22,24,26)/t15-/m0/s1
InChIKeyOSOMOIDIKQELLR-HNNXBMFYSA-N
MW456.55 g/mol
LogP2.78
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 27777343) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID27777343
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O
InChIInChI=1S/C21H20N4O4S2/c1-14-7-5-6-10-17(14)25-12-15(11-19(25)27)20-23-24-21(30-20)22-18(26)13-31(28,29)16-8-3-2-4-9-16/h2-10,15H,11-13H2,1H3,(H,22,24,26)/t15-/m0/s1
InChIKeyOSOMOIDIKQELLR-HNNXBMFYSA-N
XLogP2.78
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 40966076
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 40975302
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17203479
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203575
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203282
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 3163430
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 27777343) is 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is OSOMOIDIKQELLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-14-7-5-6-10-17(14)25-12-15(11-19(25)27)20-23-24-21(30-20)22-18(26)13-31(28,29)16-8-3-2-4-9-16/h2-10,15H,11-13H2,1H3,(H,22,24,26)/t15-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 27777343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).