N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide

C22H33N5OS — CID 78905455

IUPACN-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nc(-c3ccccc3)n(CC)c2=S)CC1
InChIInChI=1S/C22H33N5OS/c1-4-6-14-24(3)21(28)19-12-15-25(16-13-19)17-27-22(29)26(5-2)20(23-27)18-10-8-7-9-11-18/h7-11,19H,4-6,12-17H2,1-3H3
InChIKeyCTVGDXLZHNAJIH-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.03
Rot. Bonds8

About N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 78905455) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
PubChem CID78905455
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC NameN-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nc(-c3ccccc3)n(CC)c2=S)CC1
InChIInChI=1S/C22H33N5OS/c1-4-6-14-24(3)21(28)19-12-15-25(16-13-19)17-27-22(29)26(5-2)20(23-27)18-10-8-7-9-11-18/h7-11,19H,4-6,12-17H2,1-3H3
InChIKeyCTVGDXLZHNAJIH-UHFFFAOYSA-N
XLogP4.03
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide (CID 78905455) is N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(Cn2nc(-c3ccccc3)n(CC)c2=S)CC1.
What is the InChIKey of N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is CTVGDXLZHNAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-6-14-24(3)21(28)19-12-15-25(16-13-19)17-27-22(29)26(5-2)20(23-27)18-10-8-7-9-11-18/h7-11,19H,4-6,12-17H2,1-3H3.
What are the key properties of N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 415.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 78905455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).