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

C21H25ClN2O3S — CID 20860483

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25ClN2O3S/c1-15-19(24-21(27-15)17-7-9-18(22)10-8-17)13-28(26)14-20(25)23-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,23,25)
InChIKeyVFPXJKAAPKDUTG-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.56
Rot. Bonds8

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

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 20860483) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID20860483
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25ClN2O3S/c1-15-19(24-21(27-15)17-7-9-18(22)10-8-17)13-28(26)14-20(25)23-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,23,25)
InChIKeyVFPXJKAAPKDUTG-UHFFFAOYSA-N
XLogP4.56
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 122175421
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045
2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
CID 92505814
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174347
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916665
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 5075482
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 20917007
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 20860483) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is VFPXJKAAPKDUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-19(24-21(27-15)17-7-9-18(22)10-8-17)13-28(26)14-20(25)23-12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,23,25).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 420.96 g/mol, XLogP of 4.56, 8 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 20860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).