2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C18H22N4O3S — CID 6489327

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1C
InChIInChI=1S/C18H22N4O3S/c1-21-17(19-20-18(21)26-2)13-5-7-22(8-6-13)16(23)10-12-3-4-14-15(9-12)25-11-24-14/h3-4,9,13H,5-8,10-11H2,1-2H3
InChIKeyOBNUYVKGQVCFHK-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.21
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 6489327) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID6489327
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCSc1nnc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1C
InChIInChI=1S/C18H22N4O3S/c1-21-17(19-20-18(21)26-2)13-5-7-22(8-6-13)16(23)10-12-3-4-14-15(9-12)25-11-24-14/h3-4,9,13H,5-8,10-11H2,1-2H3
InChIKeyOBNUYVKGQVCFHK-UHFFFAOYSA-N
XLogP2.21
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21373823
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
2-(3-chlorophenyl)-1-[(3R)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 7451312
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156367
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 6489327) is 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CSc1nnc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is OBNUYVKGQVCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-21-17(19-20-18(21)26-2)13-5-7-22(8-6-13)16(23)10-12-3-4-14-15(9-12)25-11-24-14/h3-4,9,13H,5-8,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 374.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 6489327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).