5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole

C22H24N2O4S — CID 1316588

IUPAC5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCCC2)o1
InChIInChI=1S/C22H24N2O4S/c1-27-19-14-8-7-13-18(19)20-23-21(29(25,26)17-11-5-4-6-12-17)22(28-20)24-15-9-2-3-10-16-24/h4-8,11-14H,2-3,9-10,15-16H2,1H3
InChIKeyYRKPKQBEWQRTOD-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.56
Rot. Bonds5

About 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole

5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole (PubChem CID 1316588) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole
PubChem CID1316588
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCCC2)o1
InChIInChI=1S/C22H24N2O4S/c1-27-19-14-8-7-13-18(19)20-23-21(29(25,26)17-11-5-4-6-12-17)22(28-20)24-15-9-2-3-10-16-24/h4-8,11-14H,2-3,9-10,15-16H2,1H3
InChIKeyYRKPKQBEWQRTOD-UHFFFAOYSA-N
XLogP4.56
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-oxazole
CID 18890569
1-[4-[4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048962
4-(benzenesulfonyl)-2-(3,4-dimethoxyphenyl)-5-piperidin-1-yl-1,3-oxazole
CID 1154497
2-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890240
2-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18890231
1-[4-[2-(2-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 53044991
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole
CID 18839597
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
4-(benzenesulfonyl)-2-(3-chlorophenyl)-5-piperidin-1-yl-1,3-oxazole
CID 4290601

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole (CID 1316588) is 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole is COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCCC2)o1.
What is the InChIKey of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole?
The InChIKey is YRKPKQBEWQRTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-27-19-14-8-7-13-18(19)20-23-21(29(25,26)17-11-5-4-6-12-17)22(28-20)24-15-9-2-3-10-16-24/h4-8,11-14H,2-3,9-10,15-16H2,1H3.
What are the key properties of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole?
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole has a molecular weight of 412.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 1316588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).