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

C22H22N4O5S2 — CID 95071463

IUPACN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-2-14-5-8-16(9-6-14)33(28,29)26-11-3-4-17(26)21-24-25-22(32-21)20(27)23-15-7-10-18-19(12-15)31-13-30-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeySUFLFWLWWBUREW-QGZVFWFLSA-N
MW486.58 g/mol
LogP3.61
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071463) 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-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071463
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-2-14-5-8-16(9-6-14)33(28,29)26-11-3-4-17(26)21-24-25-22(32-21)20(27)23-15-7-10-18-19(12-15)31-13-30-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeySUFLFWLWWBUREW-QGZVFWFLSA-N
XLogP3.61
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071457
N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072689
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-[(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-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071447
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-(2-ethylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070467
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071463) is N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SUFLFWLWWBUREW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-2-14-5-8-16(9-6-14)33(28,29)26-11-3-4-17(26)21-24-25-22(32-21)20(27)23-15-7-10-18-19(12-15)31-13-30-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,23,27)/t17-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.61, 6 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-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).