3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole

C19H23N5O — CID 95609947

IUPAC3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCCC[C@H]3Cn3cncn3)on2)cc1
InChIInChI=1S/C19H23N5O/c1-15-5-7-16(8-6-15)19-10-18(25-22-19)12-23-9-3-2-4-17(23)11-24-14-20-13-21-24/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3/t17-/m0/s1
InChIKeyFMIRLMHLHYLIEH-KRWDZBQOSA-N
MW337.43 g/mol
LogP3.30
Rot. Bonds5

About 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole

3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole (PubChem CID 95609947) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
PubChem CID95609947
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccc(-c2cc(CN3CCCC[C@H]3Cn3cncn3)on2)cc1
InChIInChI=1S/C19H23N5O/c1-15-5-7-16(8-6-15)19-10-18(25-22-19)12-23-9-3-2-4-17(23)11-24-14-20-13-21-24/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3/t17-/m0/s1
InChIKeyFMIRLMHLHYLIEH-KRWDZBQOSA-N
XLogP3.30
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole (CID 95609947) is 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole is Cc1ccc(-c2cc(CN3CCCC[C@H]3Cn3cncn3)on2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is FMIRLMHLHYLIEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N5O/c1-15-5-7-16(8-6-15)19-10-18(25-22-19)12-23-9-3-2-4-17(23)11-24-14-20-13-21-24/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole?
3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 337.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 95609947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).