3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

C18H16N4O4S — CID 53138975

IUPAC3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN1C(=O)COc2cc(-c3noc(C(=O)NCCc4cccs4)n3)ccc21
InChIInChI=1S/C18H16N4O4S/c1-22-13-5-4-11(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-7-6-12-3-2-8-27-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,24)
InChIKeySOBQCSIBYRLIBN-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.13
Rot. Bonds5

About 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53138975) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53138975
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN1C(=O)COc2cc(-c3noc(C(=O)NCCc4cccs4)n3)ccc21
InChIInChI=1S/C18H16N4O4S/c1-22-13-5-4-11(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-7-6-12-3-2-8-27-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,24)
InChIKeySOBQCSIBYRLIBN-UHFFFAOYSA-N
XLogP2.13
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138974
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139029
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 110790010
3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299739
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139041
3-(3-chlorophenyl)-N-[2-(thiophene-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083702
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110783577
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
1-methyl-6-oxo-N-(2-thiophen-2-ylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 24628335

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 53138975) is 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is CN1C(=O)COc2cc(-c3noc(C(=O)NCCc4cccs4)n3)ccc21.
What is the InChIKey of 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is SOBQCSIBYRLIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-22-13-5-4-11(9-14(13)25-10-15(22)23)16-20-18(26-21-16)17(24)19-7-6-12-3-2-8-27-12/h2-5,8-9H,6-7,10H2,1H3,(H,19,24).
What are the key properties of 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53138975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).