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

C22H22N4O5S2 — CID 50816639

IUPACN-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1
InChIInChI=1S/C22H22N4O5S2/c1-14-4-2-6-17(10-14)33(28,29)26-9-3-5-15(12-26)21-24-25-22(32-21)20(27)23-16-7-8-18-19(11-16)31-13-30-18/h2,4,6-8,10-11,15H,3,5,9,12-13H2,1H3,(H,23,27)
InChIKeyUIWAMZRGFFWGDT-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.40
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816639) 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-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816639
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1
InChIInChI=1S/C22H22N4O5S2/c1-14-4-2-6-17(10-14)33(28,29)26-9-3-5-15(12-26)21-24-25-22(32-21)20(27)23-16-7-8-18-19(11-16)31-13-30-18/h2,4,6-8,10-11,15H,3,5,9,12-13H2,1H3,(H,23,27)
InChIKeyUIWAMZRGFFWGDT-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089234
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089229
N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089191
N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816572
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089204
N-(4-fluorophenyl)-5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088739
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088994
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761
N-(3-chlorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089048
N-(3-chlorophenyl)-5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089064

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50816639) is N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UIWAMZRGFFWGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-14-4-2-6-17(10-14)33(28,29)26-9-3-5-15(12-26)21-24-25-22(32-21)20(27)23-16-7-8-18-19(11-16)31-13-30-18/h2,4,6-8,10-11,15H,3,5,9,12-13H2,1H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.40, 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-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).