1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H22N4O3S — CID 95726233

IUPAC1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)CSc2n[nH]c(C)n2)C1
InChIInChI=1S/C18H22N4O3S/c1-12-19-18(21-20-12)26-11-16(23)22-9-5-6-13(10-22)17(24)14-7-3-4-8-15(14)25-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyJWRMQUMNFZOYHN-ZDUSSCGKSA-N
MW374.47 g/mol
LogP2.34
Rot. Bonds6

About 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 95726233) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID95726233
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)CSc2n[nH]c(C)n2)C1
InChIInChI=1S/C18H22N4O3S/c1-12-19-18(21-20-12)26-11-16(23)22-9-5-6-13(10-22)17(24)14-7-3-4-8-15(14)25-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyJWRMQUMNFZOYHN-ZDUSSCGKSA-N
XLogP2.34
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 42293000
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262
1-[3-(2-methoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45168811
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8582066
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
3-(benzimidazol-1-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 45227213
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
1-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95225274

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 95726233) is 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccccc1C(=O)[C@H]1CCCN(C(=O)CSc2n[nH]c(C)n2)C1.
What is the InChIKey of 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JWRMQUMNFZOYHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-19-18(21-20-12)26-11-16(23)22-9-5-6-13(10-22)17(24)14-7-3-4-8-15(14)25-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 374.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 95726233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).