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

C21H19ClN4O5S2 — CID 50818842

IUPACN-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)s1
InChIInChI=1S/C21H19ClN4O5S2/c22-15-3-1-2-4-18(15)33(28,29)26-9-7-13(8-10-26)20-24-25-21(32-20)19(27)23-14-5-6-16-17(11-14)31-12-30-16/h1-6,11,13H,7-10,12H2,(H,23,27)
InChIKeyKANKURWWFTVPQS-UHFFFAOYSA-N
MW506.99 g/mol
LogP3.74
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818842) has the molecular formula C21H19ClN4O5S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818842
Molecular FormulaC21H19ClN4O5S2
Molecular Weight506.99 g/mol
Exact Mass506.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)s1
InChIInChI=1S/C21H19ClN4O5S2/c22-15-3-1-2-4-18(15)33(28,29)26-9-7-13(8-10-26)20-24-25-21(32-20)19(27)23-14-5-6-16-17(11-14)31-12-30-16/h1-6,11,13H,7-10,12H2,(H,23,27)
InChIKeyKANKURWWFTVPQS-UHFFFAOYSA-N
XLogP3.74
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072799
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-[(2R)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071445
N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816432
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089204
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-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-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
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-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53006707

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50818842) is N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KANKURWWFTVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S2/c22-15-3-1-2-4-18(15)33(28,29)26-9-7-13(8-10-26)20-24-25-21(32-20)19(27)23-14-5-6-16-17(11-14)31-12-30-16/h1-6,11,13H,7-10,12H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 3.74, 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-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).