2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide

C20H25ClN2O3S — CID 20860467

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C20H25ClN2O3S/c1-14-18(23-20(26-14)15-8-10-16(21)11-9-15)12-27(25)13-19(24)22-17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-13H2,1H3,(H,22,24)
InChIKeyJSYQTIHHWKDGKD-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.39
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide (PubChem CID 20860467) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide
PubChem CID20860467
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C20H25ClN2O3S/c1-14-18(23-20(26-14)15-8-10-16(21)11-9-15)12-27(25)13-19(24)22-17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-13H2,1H3,(H,22,24)
InChIKeyJSYQTIHHWKDGKD-UHFFFAOYSA-N
XLogP4.39
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide (CID 20860467) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide is Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide?
The InChIKey is JSYQTIHHWKDGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-14-18(23-20(26-14)15-8-10-16(21)11-9-15)12-27(25)13-19(24)22-17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-13H2,1H3,(H,22,24).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide has a molecular weight of 408.95 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cycloheptylacetamide is sourced from PubChem (CID 20860467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).