2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone

C26H29N3O3S — CID 25476629

IUPAC2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C26H29N3O3S/c1-18-14-19(2)16-22(15-18)29-13-10-27-26(29)33-17-24(30)28-11-8-21(9-12-28)25(31)20-4-6-23(32-3)7-5-20/h4-7,10,13-16,21H,8-9,11-12,17H2,1-3H3
InChIKeyGGMQHVAUBZTJMJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.71
Rot. Bonds7

About 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 25476629) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
PubChem CID25476629
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C26H29N3O3S/c1-18-14-19(2)16-22(15-18)29-13-10-27-26(29)33-17-24(30)28-11-8-21(9-12-28)25(31)20-4-6-23(32-3)7-5-20/h4-7,10,13-16,21H,8-9,11-12,17H2,1-3H3
InChIKeyGGMQHVAUBZTJMJ-UHFFFAOYSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55839021
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 40665734
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 25472870
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
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone (CID 25476629) is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)CSc3nccn3-c3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is GGMQHVAUBZTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-18-14-19(2)16-22(15-18)29-13-10-27-26(29)33-17-24(30)28-11-8-21(9-12-28)25(31)20-4-6-23(32-3)7-5-20/h4-7,10,13-16,21H,8-9,11-12,17H2,1-3H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone?
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 463.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 25476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).