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

C20H19FN4O3S2 — CID 95071084

IUPACN-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C20H19FN4O3S2/c1-13-7-9-16(10-8-13)30(27,28)25-11-3-6-17(25)19-23-24-20(29-19)18(26)22-15-5-2-4-14(21)12-15/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyYKLDPYXZIPHCOX-KRWDZBQOSA-N
MW446.53 g/mol
LogP3.76
Rot. Bonds5

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

N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071084) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071084
Molecular FormulaC20H19FN4O3S2
Molecular Weight446.53 g/mol
Exact Mass446.09
IUPAC NameN-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C20H19FN4O3S2/c1-13-7-9-16(10-8-13)30(27,28)25-11-3-6-17(25)19-23-24-20(29-19)18(26)22-15-5-2-4-14(21)12-15/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyYKLDPYXZIPHCOX-KRWDZBQOSA-N
XLogP3.76
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-5-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071153
5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072637
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071110
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072669
5-[(2R)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071156
5-[(2S)-1-(3-cyanophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071164
5-[(2R)-1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071141
5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071354
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071497
5-[(2R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071125

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071084) is N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YKLDPYXZIPHCOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c1-13-7-9-16(10-8-13)30(27,28)25-11-3-6-17(25)19-23-24-20(29-19)18(26)22-15-5-2-4-14(21)12-15/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).