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

C24H28FN3O4S — CID 19357873

IUPACN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(C)C)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-21-22(17-8-11-19(32-14-25)20(12-17)31-4)27-28(24(30)33-21)13-16-6-9-18(10-7-16)26-23(29)15(2)3/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyGJESEGADLNPVRG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.45
Rot. Bonds9

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

N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide (PubChem CID 19357873) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide
PubChem CID19357873
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC NameN-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(C)C)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-21-22(17-8-11-19(32-14-25)20(12-17)31-4)27-28(24(30)33-21)13-16-6-9-18(10-7-16)26-23(29)15(2)3/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyGJESEGADLNPVRG-UHFFFAOYSA-N
XLogP5.45
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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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-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide (CID 19357873) is N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide is CCC1SC(=O)N(Cc2ccc(NC(=O)C(C)C)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-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The InChIKey is GJESEGADLNPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-5-21-22(17-8-11-19(32-14-25)20(12-17)31-4)27-28(24(30)33-21)13-16-6-9-18(10-7-16)26-23(29)15(2)3/h6-12,15,21H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
N-[4-[[6-ethyl-5-[4-(fluoromethoxy)-3-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide has a molecular weight of 473.57 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 19357873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).