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

C21H18F2N4O5S2 — CID 50818913

IUPACN-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1
InChIInChI=1S/C21H18F2N4O5S2/c22-13-1-4-18(15(23)9-13)34(29,30)27-7-5-12(6-8-27)20-25-26-21(33-20)19(28)24-14-2-3-16-17(10-14)32-11-31-16/h1-4,9-10,12H,5-8,11H2,(H,24,28)
InChIKeyOKRISYGQJFKLJJ-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.37
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818913) has the molecular formula C21H18F2N4O5S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50818913
Molecular FormulaC21H18F2N4O5S2
Molecular Weight508.53 g/mol
Exact Mass508.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1
InChIInChI=1S/C21H18F2N4O5S2/c22-13-1-4-18(15(23)9-13)34(29,30)27-7-5-12(6-8-27)20-25-26-21(33-20)19(28)24-14-2-3-16-17(10-14)32-11-31-16/h1-4,9-10,12H,5-8,11H2,(H,24,28)
InChIKeyOKRISYGQJFKLJJ-UHFFFAOYSA-N
XLogP3.37
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818842
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752
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
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818811
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-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
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-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
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-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50818913) is N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OKRISYGQJFKLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S2/c22-13-1-4-18(15(23)9-13)34(29,30)27-7-5-12(6-8-27)20-25-26-21(33-20)19(28)24-14-2-3-16-17(10-14)32-11-31-16/h1-4,9-10,12H,5-8,11H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.37, 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-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).