N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

C25H24FN3O5S — CID 54120471

IUPACN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCCC1OC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C25H24FN3O5S/c1-3-19-23(17-8-11-20(33-15-26)21(13-17)32-2)28-29(25(31)34-19)14-16-6-9-18(10-7-16)27-24(30)22-5-4-12-35-22/h4-13,19H,3,14-15H2,1-2H3,(H,27,30)
InChIKeyNNIQGSLIOJVXDV-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.45
Rot. Bonds9

About N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 54120471) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID54120471
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCCC1OC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C25H24FN3O5S/c1-3-19-23(17-8-11-20(33-15-26)21(13-17)32-2)28-29(25(31)34-19)14-16-6-9-18(10-7-16)27-24(30)22-5-4-12-35-22/h4-13,19H,3,14-15H2,1-2H3,(H,27,30)
InChIKeyNNIQGSLIOJVXDV-UHFFFAOYSA-N
XLogP5.45
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (CID 54120471) is N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is CCC1OC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OCF)c(OC)c1.
What is the InChIKey of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is NNIQGSLIOJVXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-3-19-23(17-8-11-20(33-15-26)21(13-17)32-2)28-29(25(31)34-19)14-16-6-9-18(10-7-16)27-24(30)22-5-4-12-35-22/h4-13,19H,3,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54120471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).