3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide

C17H22N4O5S — CID 53075582

IUPAC3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)NC(C)(C)CC)ccc32)no1
InChIInChI=1S/C17H22N4O5S/c1-5-15-18-14(19-26-15)10-21-12-8-7-11(9-13(12)25-16(21)22)27(23,24)20-17(3,4)6-2/h7-9,20H,5-6,10H2,1-4H3
InChIKeyGIPMBDIQSCYBQV-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.06
Rot. Bonds7

About 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 53075582) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID53075582
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)NC(C)(C)CC)ccc32)no1
InChIInChI=1S/C17H22N4O5S/c1-5-15-18-14(19-26-15)10-21-12-8-7-11(9-13(12)25-16(21)22)27(23,24)20-17(3,4)6-2/h7-9,20H,5-6,10H2,1-4H3
InChIKeyGIPMBDIQSCYBQV-UHFFFAOYSA-N
XLogP2.06
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075526
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075563
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075538
3-ethyl-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110616156
N-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075620
3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075738
N-[(2S)-butan-2-yl]-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648198
3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075729
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-ethylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075674
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075641

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 53075582) is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide is CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)NC(C)(C)CC)ccc32)no1.
What is the InChIKey of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GIPMBDIQSCYBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-5-15-18-14(19-26-15)10-21-12-8-7-11(9-13(12)25-16(21)22)27(23,24)20-17(3,4)6-2/h7-9,20H,5-6,10H2,1-4H3.
What are the key properties of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 394.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 53075582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).