1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C18H22N4O4 — CID 42192818

IUPAC1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1OC
InChIInChI=1S/C18H22N4O4/c1-25-15-6-5-13(8-16(15)26-2)18(24)14-4-3-7-21(9-14)17(23)10-22-12-19-11-20-22/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3/t14-/m0/s1
InChIKeySROPQGAWFYNBJM-AWEZNQCLSA-N
MW358.40 g/mol
LogP1.42
Rot. Bonds6

About 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 42192818) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID42192818
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1OC
InChIInChI=1S/C18H22N4O4/c1-25-15-6-5-13(8-16(15)26-2)18(24)14-4-3-7-21(9-14)17(23)10-22-12-19-11-20-22/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3/t14-/m0/s1
InChIKeySROPQGAWFYNBJM-AWEZNQCLSA-N
XLogP1.42
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
CID 72908092
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
(3,4-dimethoxyphenyl)-[(3S)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone
CID 95711372
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-(oxan-4-yl)methanone
CID 138384120
(3,4-dimethoxyphenyl)-[(3R)-1-(5-propylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 95502493
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 42192818) is 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3cncn3)C2)cc1OC.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is SROPQGAWFYNBJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-15-6-5-13(8-16(15)26-2)18(24)14-4-3-7-21(9-14)17(23)10-22-12-19-11-20-22/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 358.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 42192818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).