2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

C20H27N5O3 — CID 92625239

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2nnc3n2CCNC3)C1
InChIInChI=1S/C20H27N5O3/c1-14-5-6-16(17(10-14)27-2)28-13-19(26)24-8-3-4-15(12-24)20-23-22-18-11-21-7-9-25(18)20/h5-6,10,15,21H,3-4,7-9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyJVTUTJSFCNYVQM-HNNXBMFYSA-N
MW385.47 g/mol
LogP1.48
Rot. Bonds5

About 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (PubChem CID 92625239) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
PubChem CID92625239
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2nnc3n2CCNC3)C1
InChIInChI=1S/C20H27N5O3/c1-14-5-6-16(17(10-14)27-2)28-13-19(26)24-8-3-4-15(12-24)20-23-22-18-11-21-7-9-25(18)20/h5-6,10,15,21H,3-4,7-9,11-13H2,1-2H3/t15-/m0/s1
InChIKeyJVTUTJSFCNYVQM-HNNXBMFYSA-N
XLogP1.48
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824304
3-(2-methoxy-4-methylphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 86852707
3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-(4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833369
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
2-(2,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823914
(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
2-(2-ethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823204
2-(3-methoxy-4-methylphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823703
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
N,N-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 134787393

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (CID 92625239) is 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2nnc3n2CCNC3)C1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is JVTUTJSFCNYVQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14-5-6-16(17(10-14)27-2)28-13-19(26)24-8-3-4-15(12-24)20-23-22-18-11-21-7-9-25(18)20/h5-6,10,15,21H,3-4,7-9,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 385.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).