methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate

C26H24N4O3S — CID 55514001

IUPACmethyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H24N4O3S/c1-33-25(32)26(19-9-4-2-5-10-19)14-16-29(17-15-26)24(31)22-27-23(21-13-8-18-34-21)30(28-22)20-11-6-3-7-12-20/h2-13,18H,14-17H2,1H3
InChIKeyOPOQGIIZFOSLAE-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate

methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 55514001) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID55514001
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Namemethyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H24N4O3S/c1-33-25(32)26(19-9-4-2-5-10-19)14-16-29(17-15-26)24(31)22-27-23(21-13-8-18-34-21)30(28-22)20-11-6-3-7-12-20/h2-13,18H,14-17H2,1H3
InChIKeyOPOQGIIZFOSLAE-UHFFFAOYSA-N
XLogP4.34
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxamide
CID 49418267
N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52815815
[2-(2-methoxyphenyl)pyrrolidin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 166188039
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate (CID 55514001) is methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is OPOQGIIZFOSLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-33-25(32)26(19-9-4-2-5-10-19)14-16-29(17-15-26)24(31)22-27-23(21-13-8-18-34-21)30(28-22)20-11-6-3-7-12-20/h2-13,18H,14-17H2,1H3.
What are the key properties of methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55514001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).