5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H21FN4O3S2 — CID 53072918

IUPAC5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C21H21FN4O3S2/c1-13-10-14(2)12-15(11-13)31(28,29)26-9-5-8-18(26)20-24-25-21(30-20)19(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3,(H,23,27)
InChIKeyOHVCFNNCWFBZEV-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.07
Rot. Bonds5

About 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072918) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072918
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)c1
InChIInChI=1S/C21H21FN4O3S2/c1-13-10-14(2)12-15(11-13)31(28,29)26-9-5-8-18(26)20-24-25-21(30-20)19(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3,(H,23,27)
InChIKeyOHVCFNNCWFBZEV-UHFFFAOYSA-N
XLogP4.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071621
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
5-[(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071649
5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072893
N-(2-fluorophenyl)-5-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072908
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071709
5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072902
N-(2,4-difluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072841
N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071657
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
N-(3-fluorophenyl)-5-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071153

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072918) is 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)c1.
What is the InChIKey of 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OHVCFNNCWFBZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-13-10-14(2)12-15(11-13)31(28,29)26-9-5-8-18(26)20-24-25-21(30-20)19(27)23-17-7-4-3-6-16(17)22/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3,(H,23,27).
What are the key properties of 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).