N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C25H33N5O2 — CID 90541078

IUPACN-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H33N5O2/c1-28-24(32)30(21-7-3-2-4-8-21)22(27-28)20-6-5-9-29(16-20)23(31)26-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-4,7-8,17-20H,5-6,9-16H2,1H3,(H,26,31)
InChIKeyGQXSEBWIFMBODI-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.43
Rot. Bonds3

About N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 90541078) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID90541078
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H33N5O2/c1-28-24(32)30(21-7-3-2-4-8-21)22(27-28)20-6-5-9-29(16-20)23(31)26-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-4,7-8,17-20H,5-6,9-16H2,1H3,(H,26,31)
InChIKeyGQXSEBWIFMBODI-UHFFFAOYSA-N
XLogP3.43
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 90541078) is N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is GQXSEBWIFMBODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-28-24(32)30(21-7-3-2-4-8-21)22(27-28)20-6-5-9-29(16-20)23(31)26-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-4,7-8,17-20H,5-6,9-16H2,1H3,(H,26,31).
What are the key properties of N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 90541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).