4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C21H22N4O6S — CID 2158957

IUPAC4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S/c1-21(2)12-30-13-25(21)32(27,28)17-10-6-14(7-11-17)18(26)22-20-24-23-19(31-20)15-4-8-16(29-3)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24,26)
InChIKeyQQHAYKBTHKPKQW-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.75
Rot. Bonds6

About 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 2158957) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID2158957
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N4O6S/c1-21(2)12-30-13-25(21)32(27,28)17-10-6-14(7-11-17)18(26)22-20-24-23-19(31-20)15-4-8-16(29-3)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24,26)
InChIKeyQQHAYKBTHKPKQW-UHFFFAOYSA-N
XLogP2.75
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 2158957) is 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1.
What is the InChIKey of 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is QQHAYKBTHKPKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-21(2)12-30-13-25(21)32(27,28)17-10-6-14(7-11-17)18(26)22-20-24-23-19(31-20)15-4-8-16(29-3)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24,26).
What are the key properties of 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 458.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 2158957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).