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

C16H18N4O5S2 — CID 94089191

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C16H18N4O5S2/c1-27(22,23)20-6-2-3-10(8-20)15-18-19-16(26-15)14(21)17-11-4-5-12-13(7-11)25-9-24-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,21)/t10-/m1/s1
InChIKeyHOLOXOIOYOMOKS-SNVBAGLBSA-N
MW410.48 g/mol
LogP1.66
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94089191) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94089191
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C16H18N4O5S2/c1-27(22,23)20-6-2-3-10(8-20)15-18-19-16(26-15)14(21)17-11-4-5-12-13(7-11)25-9-24-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,21)/t10-/m1/s1
InChIKeyHOLOXOIOYOMOKS-SNVBAGLBSA-N
XLogP1.66
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816639
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-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089229
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089204
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
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-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818913
N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818842
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-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94089191) is N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CS(=O)(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HOLOXOIOYOMOKS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c1-27(22,23)20-6-2-3-10(8-20)15-18-19-16(26-15)14(21)17-11-4-5-12-13(7-11)25-9-24-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,21)/t10-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.66, 4 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-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94089191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).