5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

C24H28N2O3S — CID 18890366

IUPAC5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(C)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-19-10-14-21(15-11-19)30(27,28)23-24(26-16-6-4-5-7-17-26)29-22(25-23)20-12-8-18(2)9-13-20/h8-15H,3-7,16-17H2,1-2H3
InChIKeyFBMLIPAJCBPDQN-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.43
Rot. Bonds5

About 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole

5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 18890366) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID18890366
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(C)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-19-10-14-21(15-11-19)30(27,28)23-24(26-16-6-4-5-7-17-26)29-22(25-23)20-12-8-18(2)9-13-20/h8-15H,3-7,16-17H2,1-2H3
InChIKeyFBMLIPAJCBPDQN-UHFFFAOYSA-N
XLogP5.43
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
CID 18890386
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
2-(4-chlorophenyl)-5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2354466
2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890403
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18890536
4-(4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890227
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
2-(4-bromophenyl)-4-(4-chlorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825952
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825898
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825067

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole (CID 18890366) is 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is CCc1ccc(S(=O)(=O)c2nc(-c3ccc(C)cc3)oc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is FBMLIPAJCBPDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-19-10-14-21(15-11-19)30(27,28)23-24(26-16-6-4-5-7-17-26)29-22(25-23)20-12-8-18(2)9-13-20/h8-15H,3-7,16-17H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole?
5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 424.57 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 18890366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).