N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C18H17FN4O3S3 — CID 94088726

IUPACN-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1
InChIInChI=1S/C18H17FN4O3S3/c19-13-5-7-14(8-6-13)20-16(24)18-22-21-17(28-18)12-3-1-9-23(11-12)29(25,26)15-4-2-10-27-15/h2,4-8,10,12H,1,3,9,11H2,(H,20,24)/t12-/m0/s1
InChIKeyNFCHLBUCBZQWAJ-LBPRGKRZSA-N
MW452.56 g/mol
LogP3.56
Rot. Bonds5

About N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088726) has the molecular formula C18H17FN4O3S3 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088726
Molecular FormulaC18H17FN4O3S3
Molecular Weight452.56 g/mol
Exact Mass452.04
IUPAC NameN-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1
InChIInChI=1S/C18H17FN4O3S3/c19-13-5-7-14(8-6-13)20-16(24)18-22-21-17(28-18)12-3-1-9-23(11-12)29(25,26)15-4-2-10-27-15/h2,4-8,10,12H,1,3,9,11H2,(H,20,24)/t12-/m0/s1
InChIKeyNFCHLBUCBZQWAJ-LBPRGKRZSA-N
XLogP3.56
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088727
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
N-(4-fluorophenyl)-5-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088739
N-(4-fluorophenyl)-5-[(3R)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088723
5-[(3R)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088752
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816674
5-[(3R)-1-(3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088761
N-(4-fluorophenyl)-5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088715
5-[(3S)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088756
N-(4-fluorophenyl)-5-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92503637
5-[(3R)-1-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088726) is N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1.
What is the InChIKey of N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NFCHLBUCBZQWAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN4O3S3/c19-13-5-7-14(8-6-13)20-16(24)18-22-21-17(28-18)12-3-1-9-23(11-12)29(25,26)15-4-2-10-27-15/h2,4-8,10,12H,1,3,9,11H2,(H,20,24)/t12-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).