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

C18H21ClN4O2S — CID 94088444

IUPAC5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C18H21ClN4O2S/c1-2-4-15(24)23-10-3-5-12(11-23)17-21-22-18(26-17)16(25)20-14-8-6-13(19)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,20,25)/t12-/m1/s1
InChIKeyXHXPDYCXCNYWLO-GFCCVEGCSA-N
MW392.91 g/mol
LogP3.95
Rot. Bonds5

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

5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088444) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID94088444
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C18H21ClN4O2S/c1-2-4-15(24)23-10-3-5-12(11-23)17-21-22-18(26-17)16(25)20-14-8-6-13(19)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,20,25)/t12-/m1/s1
InChIKeyXHXPDYCXCNYWLO-GFCCVEGCSA-N
XLogP3.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375863
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879426
N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088437
ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
CID 92879446
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
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
N-(3-chlorophenyl)-5-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088643
N-phenyl-5-[(3S)-1-(propylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879783

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 94088444) is 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCCC(=O)N1CCC[C@@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XHXPDYCXCNYWLO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-2-4-15(24)23-10-3-5-12(11-23)17-21-22-18(26-17)16(25)20-14-8-6-13(19)7-9-14/h6-9,12H,2-5,10-11H2,1H3,(H,20,25)/t12-/m1/s1.
What are the key properties of 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).