1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C19H24N4O2S2 — CID 17018993

IUPAC1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C19H24N4O2S2/c1-3-13(2)26-19-22-21-18(27-19)20-16(24)14-9-11-23(12-10-14)17(25)15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H,20,21,24)
InChIKeyJPRFKHNKVOSNSY-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.92
Rot. Bonds6

About 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 17018993) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID17018993
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C19H24N4O2S2/c1-3-13(2)26-19-22-21-18(27-19)20-16(24)14-9-11-23(12-10-14)17(25)15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H,20,21,24)
InChIKeyJPRFKHNKVOSNSY-UHFFFAOYSA-N
XLogP3.92
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylpiperidine-4-carboxamide
CID 17152534
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 5181575
1-benzoyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018978
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152848
(3R)-3-N-[5-[(2R)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 94857992
1-benzoyl-N-(2-butan-2-ylphenyl)piperidine-4-carboxamide
CID 17018975
1-benzoyl-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 41024910
ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43008061
1-benzoyl-N-pentan-3-ylpiperidine-4-carboxamide
CID 17018973
1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17119367
1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17019090
1-benzoyl-N-[2,6-di(propan-2-yl)phenyl]piperidine-4-carboxamide
CID 113008347

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 17018993) is 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCC(C)Sc1nnc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)s1.
What is the InChIKey of 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is JPRFKHNKVOSNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-3-13(2)26-19-22-21-18(27-19)20-16(24)14-9-11-23(12-10-14)17(25)15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H,20,21,24).
What are the key properties of 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 17018993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).