2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole

C18H21N5O — CID 56780612

IUPAC2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESc1ccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)cc1
InChIInChI=1S/C18H21N5O/c1-2-6-15(7-3-1)18-21-16(12-24-18)10-22-9-5-4-8-17(22)11-23-14-19-13-20-23/h1-3,6-7,12-14,17H,4-5,8-11H2
InChIKeyWRXNUSGSQGHPKT-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.99
Rot. Bonds5

About 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole

2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 56780612) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
PubChem CID56780612
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESc1ccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)cc1
InChIInChI=1S/C18H21N5O/c1-2-6-15(7-3-1)18-21-16(12-24-18)10-22-9-5-4-8-17(22)11-23-14-19-13-20-23/h1-3,6-7,12-14,17H,4-5,8-11H2
InChIKeyWRXNUSGSQGHPKT-UHFFFAOYSA-N
XLogP2.99
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole (CID 56780612) is 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole is c1ccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)cc1.
What is the InChIKey of 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is WRXNUSGSQGHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-6-15(7-3-1)18-21-16(12-24-18)10-22-9-5-4-8-17(22)11-23-14-19-13-20-23/h1-3,6-7,12-14,17H,4-5,8-11H2.
What are the key properties of 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 323.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 56780612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).