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

C22H19N5O5S2 — CID 94089234

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1
InChIInChI=1S/C22H19N5O5S2/c23-11-14-3-1-5-17(9-14)34(29,30)27-8-2-4-15(12-27)21-25-26-22(33-21)20(28)24-16-6-7-18-19(10-16)32-13-31-18/h1,3,5-7,9-10,15H,2,4,8,12-13H2,(H,24,28)/t15-/m0/s1
InChIKeyGTGRZMNGSGUSKN-HNNXBMFYSA-N
MW497.56 g/mol
LogP2.96
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94089234) has the molecular formula C22H19N5O5S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94089234
Molecular FormulaC22H19N5O5S2
Molecular Weight497.56 g/mol
Exact Mass497.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1
InChIInChI=1S/C22H19N5O5S2/c23-11-14-3-1-5-17(9-14)34(29,30)27-8-2-4-15(12-27)21-25-26-22(33-21)20(28)24-16-6-7-18-19(10-16)32-13-31-18/h1,3,5-7,9-10,15H,2,4,8,12-13H2,(H,24,28)/t15-/m0/s1
InChIKeyGTGRZMNGSGUSKN-HNNXBMFYSA-N
XLogP2.96
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[(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-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816572
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-[(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-[(2S)-1-(3-cyanophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071164
N-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088709
N-(4-fluorophenyl)-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816624

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94089234) is N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is N#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GTGRZMNGSGUSKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N5O5S2/c23-11-14-3-1-5-17(9-14)34(29,30)27-8-2-4-15(12-27)21-25-26-22(33-21)20(28)24-16-6-7-18-19(10-16)32-13-31-18/h1,3,5-7,9-10,15H,2,4,8,12-13H2,(H,24,28)/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94089234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).