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

C18H31N5O2 — CID 95867246

IUPAC2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C18H31N5O2/c1-3-25-14-17(24)23-11-7-8-15(12-23)18-20-19-16(21(18)2)13-22-9-5-4-6-10-22/h15H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyOBLMDINGZVLITH-HNNXBMFYSA-N
MW349.48 g/mol
LogP1.54
Rot. Bonds6

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

2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 95867246) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID95867246
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C18H31N5O2/c1-3-25-14-17(24)23-11-7-8-15(12-23)18-20-19-16(21(18)2)13-22-9-5-4-6-10-22/h15H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyOBLMDINGZVLITH-HNNXBMFYSA-N
XLogP1.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
3-methoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95871760
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 72916711
2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95875216
1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 70730087

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 95867246) is 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCC[C@H](c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is OBLMDINGZVLITH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-3-25-14-17(24)23-11-7-8-15(12-23)18-20-19-16(21(18)2)13-22-9-5-4-6-10-22/h15H,3-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95867246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).