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

C21H19FN4O5S2 — CID 95071470

IUPACN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C21H19FN4O5S2/c1-12-4-5-13(22)9-18(12)33(28,29)26-8-2-3-15(26)20-24-25-21(32-20)19(27)23-14-6-7-16-17(10-14)31-11-30-16/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyOZPJCHQALYXYDO-HNNXBMFYSA-N
MW490.54 g/mol
LogP3.49
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071470) has the molecular formula C21H19FN4O5S2 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071470
Molecular FormulaC21H19FN4O5S2
Molecular Weight490.54 g/mol
Exact Mass490.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C21H19FN4O5S2/c1-12-4-5-13(22)9-18(12)33(28,29)26-8-2-3-15(26)20-24-25-21(32-20)19(27)23-14-6-7-16-17(10-14)31-11-30-16/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyOZPJCHQALYXYDO-HNNXBMFYSA-N
XLogP3.49
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071447
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071445
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071457
N-(1,3-benzodioxol-5-yl)-5-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072799
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071463
N-(4-fluorophenyl)-5-[(2S)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071238
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071462
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072729
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071335
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072669

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071470) is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OZPJCHQALYXYDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19FN4O5S2/c1-12-4-5-13(22)9-18(12)33(28,29)26-8-2-3-15(26)20-24-25-21(32-20)19(27)23-14-6-7-16-17(10-14)31-11-30-16/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).