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

C23H26N2O4S — CID 18839597

IUPAC5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole
SMILESCOc1ccc(Cc2nc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C23H26N2O4S/c1-28-19-13-11-18(12-14-19)17-21-24-22(30(26,27)20-9-5-4-6-10-20)23(29-21)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyOTTUTFAYGFYRIS-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.49
Rot. Bonds6

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

5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole (PubChem CID 18839597) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole
PubChem CID18839597
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole
SMILESCOc1ccc(Cc2nc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C23H26N2O4S/c1-28-19-13-11-18(12-14-19)17-21-24-22(30(26,27)20-9-5-4-6-10-20)23(29-21)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-17H2,1H3
InChIKeyOTTUTFAYGFYRIS-UHFFFAOYSA-N
XLogP4.49
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole (CID 18839597) is 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole is COc1ccc(Cc2nc(S(=O)(=O)c3ccccc3)c(N3CCCCCC3)o2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole?
The InChIKey is OTTUTFAYGFYRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-28-19-13-11-18(12-14-19)17-21-24-22(30(26,27)20-9-5-4-6-10-20)23(29-21)25-15-7-2-3-8-16-25/h4-6,9-14H,2-3,7-8,15-17H2,1H3.
What are the key properties of 5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole?
5-(azepan-1-yl)-4-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazole has a molecular weight of 426.54 g/mol, XLogP of 4.49, 6 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-[(4-methoxyphenyl)methyl]-1,3-oxazole is sourced from PubChem (CID 18839597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).