N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C22H21ClN4O2S2 — CID 94088437

IUPACN-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)CSc3ccccc3)C2)s1
InChIInChI=1S/C22H21ClN4O2S2/c23-16-8-10-17(11-9-16)24-20(29)22-26-25-21(31-22)15-5-4-12-27(13-15)19(28)14-30-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,24,29)/t15-/m0/s1
InChIKeySDBUDPLGCHZVOT-HNNXBMFYSA-N
MW473.02 g/mol
LogP4.94
Rot. Bonds6

About N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088437) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088437
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC NameN-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)CSc3ccccc3)C2)s1
InChIInChI=1S/C22H21ClN4O2S2/c23-16-8-10-17(11-9-16)24-20(29)22-26-25-21(31-22)15-5-4-12-27(13-15)19(28)14-30-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,24,29)/t15-/m0/s1
InChIKeySDBUDPLGCHZVOT-HNNXBMFYSA-N
XLogP4.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088444
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375863
N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879426
N-(4-chlorophenyl)-5-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817038
N-(4-chlorophenyl)-5-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088399
N-(4-chlorophenyl)-5-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817085
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
5-[(3S)-1-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879761
N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088643
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-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088437) is N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc([C@H]2CCCN(C(=O)CSc3ccccc3)C2)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SDBUDPLGCHZVOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c23-16-8-10-17(11-9-16)24-20(29)22-26-25-21(31-22)15-5-4-12-27(13-15)19(28)14-30-18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,24,29)/t15-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.02 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).