2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

C19H26N4O3S2 — CID 56572191

IUPAC2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1-n1ccnc1SCC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C19H26N4O3S2/c1-16-5-3-4-6-17(16)23-8-7-20-19(23)27-15-18(24)22-11-9-21(10-12-22)13-14-28(2,25)26/h3-8H,9-15H2,1-2H3
InChIKeyGNVPXVHLUGHOCW-UHFFFAOYSA-N
MW422.58 g/mol
LogP1.46
Rot. Bonds7

About 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone

2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (PubChem CID 56572191) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
PubChem CID56572191
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1-n1ccnc1SCC(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C19H26N4O3S2/c1-16-5-3-4-6-17(16)23-8-7-20-19(23)27-15-18(24)22-11-9-21(10-12-22)13-14-28(2,25)26/h3-8H,9-15H2,1-2H3
InChIKeyGNVPXVHLUGHOCW-UHFFFAOYSA-N
XLogP1.46
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39754957
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 24606123
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 39757846
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
1-(4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33299321
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112800561
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 94582080
N-(4-methylcyclohexyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 39756642
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41460013
1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 27923162

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone (CID 56572191) is 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
The InChIKey is GNVPXVHLUGHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-16-5-3-4-6-17(16)23-8-7-20-19(23)27-15-18(24)22-11-9-21(10-12-22)13-14-28(2,25)26/h3-8H,9-15H2,1-2H3.
What are the key properties of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone?
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone has a molecular weight of 422.58 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).