N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide

C26H24F2N4O4S — CID 54368544

About N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide

N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide (PubChem CID 54368544) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide
• PubChem CID: 54368544
• Molecular Formula: C26H24F2N4O4S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide
• SMILES: CCC1SC(=O)N(C(NC(=O)c2ccncc2)c2ccccc2)N=C1c1ccc(OC)c(OC(F)F)c1
• InChI: InChI=1S/C26H24F2N4O4S/c1-3-21-22(18-9-10-19(35-2)20(15-18)36-25(27)28)31-32(26(34)37-21)23(16-7-5-4-6-8-16)30-24(33)17-11-13-29-14-12-17/h4-15,21,23,25H,3H2,1-2H3,(H,30,33)
• InChIKey: URNBDLFVGXOEPU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide?

The IUPAC name of N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide (CID 54368544) is N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide is CCC1SC(=O)N(C(NC(=O)c2ccncc2)c2ccccc2)N=C1c1ccc(OC)c(OC(F)F)c1.

What is the InChIKey of N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide?

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

What are the key properties of N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide?

N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]-phenylmethyl]pyridine-4-carboxamide is sourced from PubChem (CID 54368544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).