N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide

C23H24F3N3O4S — CID 15340825

IUPACN-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H24F3N3O4S/c1-4-19-21(15-8-11-17(32-3)18(12-15)33-23(24,25)26)28-29(22(31)34-19)13-14-6-9-16(10-7-14)27-20(30)5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30)
InChIKeyNMOQJRRWDJYQFY-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.79
Rot. Bonds8

About N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide

N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide (PubChem CID 15340825) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
PubChem CID15340825
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC NameN-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C23H24F3N3O4S/c1-4-19-21(15-8-11-17(32-3)18(12-15)33-23(24,25)26)28-29(22(31)34-19)13-14-6-9-16(10-7-14)27-20(30)5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30)
InChIKeyNMOQJRRWDJYQFY-UHFFFAOYSA-N
XLogP5.79
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.79
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-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The IUPAC name of N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide (CID 15340825) is N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide is CCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)SC2=O)cc1.
What is the InChIKey of N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
The InChIKey is NMOQJRRWDJYQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-4-19-21(15-8-11-17(32-3)18(12-15)33-23(24,25)26)28-29(22(31)34-19)13-14-6-9-16(10-7-14)27-20(30)5-2/h6-12,19H,4-5,13H2,1-3H3,(H,27,30).
What are the key properties of N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide?
N-[4-[[6-ethyl-5-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide has a molecular weight of 495.52 g/mol, XLogP of 5.79, 8 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-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 15340825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).