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

C23H26N4O2 — CID 51586964

IUPAC[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cccc(Cn3cncn3)c2)C1
InChIInChI=1S/C23H26N4O2/c1-18-6-2-3-10-22(18)29-15-20-8-5-11-26(13-20)23(28)21-9-4-7-19(12-21)14-27-17-24-16-25-27/h2-4,6-7,9-10,12,16-17,20H,5,8,11,13-15H2,1H3/t20-/m0/s1
InChIKeyDUZJITUGJQYZIP-FQEVSTJZSA-N
MW390.49 g/mol
LogP3.57
Rot. Bonds6

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

[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 51586964) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID51586964
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cccc(Cn3cncn3)c2)C1
InChIInChI=1S/C23H26N4O2/c1-18-6-2-3-10-22(18)29-15-20-8-5-11-26(13-20)23(28)21-9-4-7-19(12-21)14-27-17-24-16-25-27/h2-4,6-7,9-10,12,16-17,20H,5,8,11,13-15H2,1H3/t20-/m0/s1
InChIKeyDUZJITUGJQYZIP-FQEVSTJZSA-N
XLogP3.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
[3-[[1-(2-methylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50847103
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46969927
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
[2-(benzimidazol-1-yl)-4-pyridinyl]-[3-[(2-ethanimidoyl-3-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 123376764

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 51586964) is [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is Cc1ccccc1OC[C@H]1CCCN(C(=O)c2cccc(Cn3cncn3)c2)C1.
What is the InChIKey of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is DUZJITUGJQYZIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-18-6-2-3-10-22(18)29-15-20-8-5-11-26(13-20)23(28)21-9-4-7-19(12-21)14-27-17-24-16-25-27/h2-4,6-7,9-10,12,16-17,20H,5,8,11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 51586964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).