4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C26H28N2O4S — CID 20917007

IUPAC4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCC3=CCCCC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O4S/c1-19-24(18-33(30,31)23-10-6-3-7-11-23)28-26(32-19)22-14-12-21(13-15-22)25(29)27-17-16-20-8-4-2-5-9-20/h3,6-8,10-15H,2,4-5,9,16-18H2,1H3,(H,27,29)
InChIKeyVKQIQBBQUWTRBE-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.24
Rot. Bonds8

About 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 20917007) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID20917007
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCC3=CCCCC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O4S/c1-19-24(18-33(30,31)23-10-6-3-7-11-23)28-26(32-19)22-14-12-21(13-15-22)25(29)27-17-16-20-8-4-2-5-9-20/h3,6-8,10-15H,2,4-5,9,16-18H2,1H3,(H,27,29)
InChIKeyVKQIQBBQUWTRBE-UHFFFAOYSA-N
XLogP5.24
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 20917014
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916665
2-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 122175421
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92690760
N-[3-(diethylamino)propyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916943
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 46277792
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045
N-[2-(cyclohexen-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828875
N-benzyl-4-[4-[(3-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471936
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 20860483
[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 20917031
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110415241

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 20917007) is 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is Cc1oc(-c2ccc(C(=O)NCCC3=CCCCC3)cc2)nc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is VKQIQBBQUWTRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-24(18-33(30,31)23-10-6-3-7-11-23)28-26(32-19)22-14-12-21(13-15-22)25(29)27-17-16-20-8-4-2-5-9-20/h3,6-8,10-15H,2,4-5,9,16-18H2,1H3,(H,27,29).
What are the key properties of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 20917007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).