1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone

C26H30N4O4S — CID 55906121

IUPAC1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)c(OC)c1
InChIInChI=1S/C26H30N4O4S/c1-18-13-19(2)15-20(14-18)30-8-7-27-26(30)35-17-24(31)28-9-11-29(12-10-28)25(32)22-6-5-21(33-3)16-23(22)34-4/h5-8,13-16H,9-12,17H2,1-4H3
InChIKeyXAPVLOPCEFXVDO-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.58
Rot. Bonds7

About 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone

1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 55906121) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID55906121
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)c(OC)c1
InChIInChI=1S/C26H30N4O4S/c1-18-13-19(2)15-20(14-18)30-8-7-27-26(30)35-17-24(31)28-9-11-29(12-10-28)25(32)22-6-5-21(33-3)16-23(22)34-4/h5-8,13-16H,9-12,17H2,1-4H3
InChIKeyXAPVLOPCEFXVDO-UHFFFAOYSA-N
XLogP3.58
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973881
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634
2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 78825625
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814536
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55511747
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone (CID 55906121) is 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone is COc1ccc(C(=O)N2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is XAPVLOPCEFXVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-13-19(2)15-20(14-18)30-8-7-27-26(30)35-17-24(31)28-9-11-29(12-10-28)25(32)22-6-5-21(33-3)16-23(22)34-4/h5-8,13-16H,9-12,17H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone?
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 494.62 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 55906121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).