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

C24H27F2N3O4S — CID 19357876

IUPACN-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-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(OC)c(OC(F)F)c1
InChIInChI=1S/C24H27F2N3O4S/c1-5-20-21(16-8-11-18(32-4)19(12-16)33-23(25)26)28-29(24(31)34-20)13-15-6-9-17(10-7-15)27-22(30)14(2)3/h6-12,14,20,23H,5,13H2,1-4H3,(H,27,30)
InChIKeyVTUVHDBLPOXBEA-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.74
Rot. Bonds9

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

N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide (PubChem CID 19357876) has the molecular formula C24H27F2N3O4S and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide
PubChem CID19357876
Molecular FormulaC24H27F2N3O4S
Molecular Weight491.56 g/mol
Exact Mass491.17
IUPAC NameN-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-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(OC)c(OC(F)F)c1
InChIInChI=1S/C24H27F2N3O4S/c1-5-20-21(16-8-11-18(32-4)19(12-16)33-23(25)26)28-29(24(31)34-20)13-15-6-9-17(10-7-15)27-22(30)14(2)3/h6-12,14,20,23H,5,13H2,1-4H3,(H,27,30)
InChIKeyVTUVHDBLPOXBEA-UHFFFAOYSA-N
XLogP5.74
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide (CID 19357876) is N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-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(OC)c(OC(F)F)c1.
What is the InChIKey of N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
The InChIKey is VTUVHDBLPOXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4S/c1-5-20-21(16-8-11-18(32-4)19(12-16)33-23(25)26)28-29(24(31)34-20)13-15-6-9-17(10-7-15)27-22(30)14(2)3/h6-12,14,20,23H,5,13H2,1-4H3,(H,27,30).
What are the key properties of N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide?
N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide has a molecular weight of 491.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 19357876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).