1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C21H28N4O2S — CID 134704833

IUPAC1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCCCc1nnc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-3-4-5-6-18-23-24-21(28-18)22-19(26)16-11-13-25(14-12-16)20(27)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,24,26)
InChIKeyAYONEXMRJDRJRI-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.07
Rot. Bonds7

About 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 134704833) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID134704833
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCCCc1nnc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-3-4-5-6-18-23-24-21(28-18)22-19(26)16-11-13-25(14-12-16)20(27)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,24,26)
InChIKeyAYONEXMRJDRJRI-UHFFFAOYSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorobenzoyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224045
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
1-benzoyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 136524415
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224197
1-butanoyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 55906892
N-(5-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 119265189
N-(4-ethylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006644
N-(2-ethyl-6-methylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006739
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
1-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17152495
1-benzoyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018978

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 134704833) is 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCCCCc1nnc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)s1.
What is the InChIKey of 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is AYONEXMRJDRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-4-5-6-18-23-24-21(28-18)22-19(26)16-11-13-25(14-12-16)20(27)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,24,26).
What are the key properties of 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 134704833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).