3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one

C19H26N4O5S — CID 90592217

IUPAC3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c(OC)c1
InChIInChI=1S/C19H26N4O5S/c1-22-13-20-21-19(22)29(25,26)16-8-10-23(11-9-16)18(24)7-5-14-4-6-15(27-2)12-17(14)28-3/h4,6,12-13,16H,5,7-11H2,1-3H3
InChIKeyKJCVUNQXSDZDKX-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.23
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one

3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one (PubChem CID 90592217) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one
PubChem CID90592217
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c(OC)c1
InChIInChI=1S/C19H26N4O5S/c1-22-13-20-21-19(22)29(25,26)16-8-10-23(11-9-16)18(24)7-5-14-4-6-15(27-2)12-17(14)28-3/h4,6,12-13,16H,5,7-11H2,1-3H3
InChIKeyKJCVUNQXSDZDKX-UHFFFAOYSA-N
XLogP1.23
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine-1-carboxamide
CID 90592387
2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592138
3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814478
1-(4-methoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
CID 90592472
1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
2H-benzotriazol-5-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592285
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 90592105
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one (CID 90592217) is 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one?
The InChIKey is KJCVUNQXSDZDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-22-13-20-21-19(22)29(25,26)16-8-10-23(11-9-16)18(24)7-5-14-4-6-15(27-2)12-17(14)28-3/h4,6,12-13,16H,5,7-11H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one?
3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one has a molecular weight of 422.51 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90592217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).