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

C23H27N5OS — CID 9325928

IUPAC1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1ccc(-c2nc(=S)n(CN3CCC(C(=O)Nc4ccccc4)CC3)[nH]2)cc1
InChIInChI=1S/C23H27N5OS/c1-2-17-8-10-18(11-9-17)21-25-23(30)28(26-21)16-27-14-12-19(13-15-27)22(29)24-20-6-4-3-5-7-20/h3-11,19H,2,12-16H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyIKBDVZCPCRUXPY-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.48
Rot. Bonds6

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

1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 9325928) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
PubChem CID9325928
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCCc1ccc(-c2nc(=S)n(CN3CCC(C(=O)Nc4ccccc4)CC3)[nH]2)cc1
InChIInChI=1S/C23H27N5OS/c1-2-17-8-10-18(11-9-17)21-25-23(30)28(26-21)16-27-14-12-19(13-15-27)22(29)24-20-6-4-3-5-7-20/h3-11,19H,2,12-16H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyIKBDVZCPCRUXPY-UHFFFAOYSA-N
XLogP4.48
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
CID 30670704
(2,5-difluorophenyl)-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-4-yl]methanone
CID 55860707
5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 9280497
1-[2-(methylamino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 78817800
1-(2-amino-2-oxoethyl)-N-phenylpiperidine-4-carboxamide
CID 9134210
N-(4-ethylphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223112
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325954
N-(4-ethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53078051
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134233
1-(2-ethylsulfanylethyl)-N-phenylpiperidine-4-carboxamide
CID 56793227
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38147330
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide (CID 9325928) is 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide is CCc1ccc(-c2nc(=S)n(CN3CCC(C(=O)Nc4ccccc4)CC3)[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is IKBDVZCPCRUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-2-17-8-10-18(11-9-17)21-25-23(30)28(26-21)16-27-14-12-19(13-15-27)22(29)24-20-6-4-3-5-7-20/h3-11,19H,2,12-16H2,1H3,(H,24,29)(H,25,26,30).
What are the key properties of 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 9325928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).