[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C21H27N3O3S — CID 30025242

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)N(C)C2CCC(C)CC2)n1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-15-9-11-16(12-10-15)23(2)19(25)14-27-20(26)18-13-22-21(28-3)24(18)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyZRKMCRWZFUPKEF-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.79
Rot. Bonds6

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 30025242) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID30025242
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)N(C)C2CCC(C)CC2)n1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-15-9-11-16(12-10-15)23(2)19(25)14-27-20(26)18-13-22-21(28-3)24(18)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3
InChIKeyZRKMCRWZFUPKEF-UHFFFAOYSA-N
XLogP3.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 30025242) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)N(C)C2CCC(C)CC2)n1-c1ccccc1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is ZRKMCRWZFUPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-9-11-16(12-10-15)23(2)19(25)14-27-20(26)18-13-22-21(28-3)24(18)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 30025242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).