2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C32H36N4O2S — CID 4557545

IUPAC2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H36N4O2S/c1-3-4-19-36-31(26-15-9-6-10-16-26)30(25-13-7-5-8-14-25)33-32(36)39-24-29(37)35-22-20-34(21-23-35)27-17-11-12-18-28(27)38-2/h5-18H,3-4,19-24H2,1-2H3
InChIKeyIOQLKGFFNBYNON-UHFFFAOYSA-N
MW540.73 g/mol
LogP6.47
Rot. Bonds10

About 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4557545) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID4557545
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC Name2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H36N4O2S/c1-3-4-19-36-31(26-15-9-6-10-16-26)30(25-13-7-5-8-14-25)33-32(36)39-24-29(37)35-22-20-34(21-23-35)27-17-11-12-18-28(27)38-2/h5-18H,3-4,19-24H2,1-2H3
InChIKeyIOQLKGFFNBYNON-UHFFFAOYSA-N
XLogP6.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3640937
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
N,N-diethyl-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanylacetamide
CID 3229847
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
CID 46369792
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42725829
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 4557545) is 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is CCCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is IOQLKGFFNBYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-3-4-19-36-31(26-15-9-6-10-16-26)30(25-13-7-5-8-14-25)33-32(36)39-24-29(37)35-22-20-34(21-23-35)27-17-11-12-18-28(27)38-2/h5-18H,3-4,19-24H2,1-2H3.
What are the key properties of 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 540.73 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4,5-diphenylimidazol-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4557545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).