1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one

C21H26FNO2S — CID 159630694

IUPAC1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one
SMILESCc1oc(-c2ccccc2F)nc1CSCC(=O)CC1CCC(C)CC1
InChIInChI=1S/C21H26FNO2S/c1-14-7-9-16(10-8-14)11-17(24)12-26-13-20-15(2)25-21(23-20)18-5-3-4-6-19(18)22/h3-6,14,16H,7-13H2,1-2H3
InChIKeyMPBVWUKOLOXTIE-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.81
Rot. Bonds7

About 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one

1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one (PubChem CID 159630694) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one.

Molecular Properties

Compound Name1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one
PubChem CID159630694
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one
SMILESCc1oc(-c2ccccc2F)nc1CSCC(=O)CC1CCC(C)CC1
InChIInChI=1S/C21H26FNO2S/c1-14-7-9-16(10-8-14)11-17(24)12-26-13-20-15(2)25-21(23-20)18-5-3-4-6-19(18)22/h3-6,14,16H,7-13H2,1-2H3
InChIKeyMPBVWUKOLOXTIE-UHFFFAOYSA-N
XLogP5.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one?
The IUPAC name of 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one (CID 159630694) is 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one.
What is the SMILES notation for 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one?
The canonical SMILES for 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one is Cc1oc(-c2ccccc2F)nc1CSCC(=O)CC1CCC(C)CC1.
What is the InChIKey of 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one?
The InChIKey is MPBVWUKOLOXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-14-7-9-16(10-8-14)11-17(24)12-26-13-20-15(2)25-21(23-20)18-5-3-4-6-19(18)22/h3-6,14,16H,7-13H2,1-2H3.
What are the key properties of 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one?
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one has a molecular weight of 375.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(4-methylcyclohexyl)propan-2-one is sourced from PubChem (CID 159630694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).