1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide

C21H27N5OS — CID 42926897

IUPAC1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)C1CCCN(Cn2nc(C3CC3)n(C3CC3)c2=S)C1
InChIInChI=1S/C21H27N5OS/c27-20(22-17-6-2-1-3-7-17)16-5-4-12-24(13-16)14-25-21(28)26(18-10-11-18)19(23-25)15-8-9-15/h1-3,6-7,15-16,18H,4-5,8-14H2,(H,22,27)
InChIKeyVUWNXPVVUSKBTR-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.93
Rot. Bonds6

About 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide

1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 42926897) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
PubChem CID42926897
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)C1CCCN(Cn2nc(C3CC3)n(C3CC3)c2=S)C1
InChIInChI=1S/C21H27N5OS/c27-20(22-17-6-2-1-3-7-17)16-5-4-12-24(13-16)14-25-21(28)26(18-10-11-18)19(23-25)15-8-9-15/h1-3,6-7,15-16,18H,4-5,8-14H2,(H,22,27)
InChIKeyVUWNXPVVUSKBTR-UHFFFAOYSA-N
XLogP3.93
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124733559
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 42929856
1-(2-anilino-2-oxoethyl)-N-phenylpiperidine-3-carboxamide
CID 17496230
1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813247
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325954
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 35976837
1-(3-morpholin-4-ylpropyl)-N-phenylpiperidine-3-carboxamide
CID 56798820
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide (CID 42926897) is 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)C1CCCN(Cn2nc(C3CC3)n(C3CC3)c2=S)C1.
What is the InChIKey of 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is VUWNXPVVUSKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c27-20(22-17-6-2-1-3-7-17)16-5-4-12-24(13-16)14-25-21(28)26(18-10-11-18)19(23-25)15-8-9-15/h1-3,6-7,15-16,18H,4-5,8-14H2,(H,22,27).
What are the key properties of 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide?
1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 42926897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).