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

C25H30FN3O4S — CID 19357867

IUPACN-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C25H30FN3O4S/c1-4-6-7-23(30)27-19-11-8-17(9-12-19)15-29-25(31)34-22(5-2)24(28-29)18-10-13-20(32-3)21(14-18)33-16-26/h8-14,22H,4-7,15-16H2,1-3H3,(H,27,30)
InChIKeyZCTXKNKOMVNMHR-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.98
Rot. Bonds11

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

N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide (PubChem CID 19357867) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
PubChem CID19357867
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC NameN-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1
InChIInChI=1S/C25H30FN3O4S/c1-4-6-7-23(30)27-19-11-8-17(9-12-19)15-29-25(31)34-22(5-2)24(28-29)18-10-13-20(32-3)21(14-18)33-16-26/h8-14,22H,4-7,15-16H2,1-3H3,(H,27,30)
InChIKeyZCTXKNKOMVNMHR-UHFFFAOYSA-N
XLogP5.98
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.98
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-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide?
The IUPAC name of N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide (CID 19357867) is N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OCF)c3)C(CC)SC2=O)cc1.
What is the InChIKey of N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide?
The InChIKey is ZCTXKNKOMVNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-4-6-7-23(30)27-19-11-8-17(9-12-19)15-29-25(31)34-22(5-2)24(28-29)18-10-13-20(32-3)21(14-18)33-16-26/h8-14,22H,4-7,15-16H2,1-3H3,(H,27,30).
What are the key properties of N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide?
N-[4-[[6-ethyl-5-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide has a molecular weight of 487.60 g/mol, XLogP of 5.98, 11 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-[3-(fluoromethoxy)-4-methoxyphenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide is sourced from PubChem (CID 19357867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).