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

C23H25FN4O3S2 — CID 53072637

IUPAC5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C23H25FN4O3S2/c1-23(2,3)15-9-11-18(12-10-15)33(30,31)28-13-5-8-19(28)21-26-27-22(32-21)20(29)25-17-7-4-6-16(24)14-17/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,25,29)
InChIKeyHPXJFEQSCLIACO-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.75
Rot. Bonds5

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

5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072637) has the molecular formula C23H25FN4O3S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072637
Molecular FormulaC23H25FN4O3S2
Molecular Weight488.61 g/mol
Exact Mass488.14
IUPAC Name5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C23H25FN4O3S2/c1-23(2,3)15-9-11-18(12-10-15)33(30,31)28-13-5-8-19(28)21-26-27-22(32-21)20(29)25-17-7-4-6-16(24)14-17/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,25,29)
InChIKeyHPXJFEQSCLIACO-UHFFFAOYSA-N
XLogP4.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071110
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-[(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071649
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375
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-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071125
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071497
N-(3-chlorophenyl)-5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071423

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072637) is 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1.
What is the InChIKey of 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HPXJFEQSCLIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S2/c1-23(2,3)15-9-11-18(12-10-15)33(30,31)28-13-5-8-19(28)21-26-27-22(32-21)20(29)25-17-7-4-6-16(24)14-17/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,25,29).
What are the key properties of 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).