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

C22H22N4O5S2 — CID 95071447

IUPACN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C22H22N4O5S2/c1-13-5-6-14(2)19(10-13)33(28,29)26-9-3-4-16(26)21-24-25-22(32-21)20(27)23-15-7-8-17-18(11-15)31-12-30-17/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,23,27)/t16-/m1/s1
InChIKeyHWGZWWJKERUGGX-MRXNPFEDSA-N
MW486.58 g/mol
LogP3.66
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071447) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071447
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C22H22N4O5S2/c1-13-5-6-14(2)19(10-13)33(28,29)26-9-3-4-16(26)21-24-25-22(32-21)20(27)23-15-7-8-17-18(11-15)31-12-30-17/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,23,27)/t16-/m1/s1
InChIKeyHWGZWWJKERUGGX-MRXNPFEDSA-N
XLogP3.66
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071470
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-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071462
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070942
N-(3,4-difluorophenyl)-5-[(2R)-1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071513
N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53006707
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070467
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-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816639

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071447) is N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HWGZWWJKERUGGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-13-5-6-14(2)19(10-13)33(28,29)26-9-3-4-16(26)21-24-25-22(32-21)20(27)23-15-7-8-17-18(11-15)31-12-30-17/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,23,27)/t16-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.66, 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-[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).