5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H22N4O4S2 — CID 95071354

IUPAC5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-5-7-15(8-6-14)22-19(26)21-24-23-20(30-21)18-4-3-13-25(18)31(27,28)17-11-9-16(29-2)10-12-17/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyXBZXAXGEPAUKPZ-GOSISDBHSA-N
MW458.57 g/mol
LogP3.63
Rot. Bonds6

About 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071354) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071354
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-5-7-15(8-6-14)22-19(26)21-24-23-20(30-21)18-4-3-13-25(18)31(27,28)17-11-9-16(29-2)10-12-17/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyXBZXAXGEPAUKPZ-GOSISDBHSA-N
XLogP3.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072687
N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072689
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071497
N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071515
5-[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088505
5-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088506
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071110

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95071354) is 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1.
What is the InChIKey of 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XBZXAXGEPAUKPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-14-5-7-15(8-6-14)22-19(26)21-24-23-20(30-21)18-4-3-13-25(18)31(27,28)17-11-9-16(29-2)10-12-17/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)/t18-/m1/s1.
What are the key properties of 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).