5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole

C21H30N2O4S — CID 18890456

IUPAC5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
SMILESCCCCc1nc(S(=O)(=O)c2ccc(OCC)cc2)c(N2CCCCCC2)o1
InChIInChI=1S/C21H30N2O4S/c1-3-5-10-19-22-20(21(27-19)23-15-8-6-7-9-16-23)28(24,25)18-13-11-17(12-14-18)26-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyAHTZPEUXLCBKMZ-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.63
Rot. Bonds8

About 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole

5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole (PubChem CID 18890456) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
PubChem CID18890456
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
SMILESCCCCc1nc(S(=O)(=O)c2ccc(OCC)cc2)c(N2CCCCCC2)o1
InChIInChI=1S/C21H30N2O4S/c1-3-5-10-19-22-20(21(27-19)23-15-8-6-7-9-16-23)28(24,25)18-13-11-17(12-14-18)26-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyAHTZPEUXLCBKMZ-UHFFFAOYSA-N
XLogP4.63
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazol-5-yl]morpholine
CID 18890454
4-(benzenesulfonyl)-2-butyl-5-piperidin-1-yl-1,3-oxazole
CID 4511912
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18890536
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazole
CID 18890569
5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
CID 18890546
4-[4-(4-ethoxyphenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]morpholine
CID 18890469
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole
CID 18839597
2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18826180
4-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]morpholine
CID 18826217
1-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 18826265
5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18890366
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890240

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole (CID 18890456) is 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole is CCCCc1nc(S(=O)(=O)c2ccc(OCC)cc2)c(N2CCCCCC2)o1.
What is the InChIKey of 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The InChIKey is AHTZPEUXLCBKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-3-5-10-19-22-20(21(27-19)23-15-8-6-7-9-16-23)28(24,25)18-13-11-17(12-14-18)26-4-2/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole has a molecular weight of 406.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-butyl-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 18890456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).