(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C18H24N4O2 — CID 94624231

IUPAC(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(C)c(OC2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1
InChIInChI=1S/C18H24N4O2/c1-13-4-5-14(2)17(10-13)24-16-6-8-21(9-7-16)18(23)15(3)22-12-19-11-20-22/h4-5,10-12,15-16H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyIUDCXDHRNMIUFL-HNNXBMFYSA-N
MW328.42 g/mol
LogP2.53
Rot. Bonds4

About (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94624231) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94624231
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(C)c(OC2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1
InChIInChI=1S/C18H24N4O2/c1-13-4-5-14(2)17(10-13)24-16-6-8-21(9-7-16)18(23)15(3)22-12-19-11-20-22/h4-5,10-12,15-16H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyIUDCXDHRNMIUFL-HNNXBMFYSA-N
XLogP2.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]propanamide
CID 94199164
(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95126734
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 145375199
(2S)-1-[4-[methyl-(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95342369
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110014286
N-[2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]benzamide
CID 60574366
(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94042818
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 56811628
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 110907581
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 94624231) is (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(C)c(OC2CCN(C(=O)[C@H](C)n3cncn3)CC2)c1.
What is the InChIKey of (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is IUDCXDHRNMIUFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-4-5-14(2)17(10-13)24-16-6-8-21(9-7-16)18(23)15(3)22-12-19-11-20-22/h4-5,10-12,15-16H,6-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94624231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).