4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide

C31H34N4O6S — CID 10099946

IUPAC4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)c3)o2)c1
InChIInChI=1S/C31H34N4O6S/c1-3-42(37,38)26-11-12-28(39-2)27(20-26)34-31-33-21-29(41-31)25-6-4-5-24(19-25)22-7-9-23(10-8-22)30(36)32-13-14-35-15-17-40-18-16-35/h4-12,19-21H,3,13-18H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyYKGBIPCGKKISFF-UHFFFAOYSA-N
MW590.70 g/mol
LogP4.62
Rot. Bonds11

About 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide

4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 10099946) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID10099946
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Name4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)c3)o2)c1
InChIInChI=1S/C31H34N4O6S/c1-3-42(37,38)26-11-12-28(39-2)27(20-26)34-31-33-21-29(41-31)25-6-4-5-24(19-25)22-7-9-23(10-8-22)30(36)32-13-14-35-15-17-40-18-16-35/h4-12,19-21H,3,13-18H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyYKGBIPCGKKISFF-UHFFFAOYSA-N
XLogP4.62
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 10099946) is 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)c3)o2)c1.
What is the InChIKey of 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is YKGBIPCGKKISFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-3-42(37,38)26-11-12-28(39-2)27(20-26)34-31-33-21-29(41-31)25-6-4-5-24(19-25)22-7-9-23(10-8-22)30(36)32-13-14-35-15-17-40-18-16-35/h4-12,19-21H,3,13-18H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 590.70 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 10099946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).