2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide

C23H27N3O5S — CID 5309480

IUPAC2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C23H27N3O5S/c1-15-10-16(2)12-20(11-15)26(32(28,29)23-17(3)25-31-18(23)4)14-22(27)24-13-19-6-8-21(30-5)9-7-19/h6-12H,13-14H2,1-5H3,(H,24,27)
InChIKeyDBRCQIUWUZICTJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.43
Rot. Bonds8

About 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 5309480) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID5309480
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C23H27N3O5S/c1-15-10-16(2)12-20(11-15)26(32(28,29)23-17(3)25-31-18(23)4)14-22(27)24-13-19-6-8-21(30-5)9-7-19/h6-12H,13-14H2,1-5H3,(H,24,27)
InChIKeyDBRCQIUWUZICTJ-UHFFFAOYSA-N
XLogP3.43
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 5309480) is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DBRCQIUWUZICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-10-16(2)12-20(11-15)26(32(28,29)23-17(3)25-31-18(23)4)14-22(27)24-13-19-6-8-21(30-5)9-7-19/h6-12H,13-14H2,1-5H3,(H,24,27).
What are the key properties of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,5-dimethylanilino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 5309480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).