3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one

C26H24F2N4O4S — CID 151436088

About 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one

3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one (PubChem CID 151436088) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

• Compound Name: 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one
• PubChem CID: 151436088
• Molecular Formula: C26H24F2N4O4S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one
• SMILES: CCC1SC(=O)N(C(N)c2ccc(C(=O)c3ccncc3)cc2)N=C1c1ccc(OC)c(OC(F)F)c1
• InChI: InChI=1S/C26H24F2N4O4S/c1-3-21-22(18-8-9-19(35-2)20(14-18)36-25(27)28)31-32(26(34)37-21)24(29)17-6-4-15(5-7-17)23(33)16-10-12-30-13-11-16/h4-14,21,24-25H,3,29H2,1-2H3
• InChIKey: PDNKDCLPEGRHFR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one?

The IUPAC name of 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one (CID 151436088) is 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one.

What is the SMILES notation for 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one?

The canonical SMILES for 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one is CCC1SC(=O)N(C(N)c2ccc(C(=O)c3ccncc3)cc2)N=C1c1ccc(OC)c(OC(F)F)c1.

What is the InChIKey of 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one?

The InChIKey is PDNKDCLPEGRHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c1-3-21-22(18-8-9-19(35-2)20(14-18)36-25(27)28)31-32(26(34)37-21)24(29)17-6-4-15(5-7-17)23(33)16-10-12-30-13-11-16/h4-14,21,24-25H,3,29H2,1-2H3.

What are the key properties of 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one?

3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one has a molecular weight of 526.57 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[4-(pyridine-4-carbonyl)phenyl]methyl]-5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 151436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).