3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C31H33N3O5S — CID 163436430

About 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 163436430) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 163436430
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C2=NCC(CC)=C(Cc3noc4ccccc34)S2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C31H33N3O5S/c1-5-7-12-20-26(27-23(37-3)14-10-15-24(27)38-4)29(35)28(30(36)33-20)31-32-17-18(6-2)25(40-31)16-21-19-11-8-9-13-22(19)39-34-21/h8-11,13-15H,5-7,12,16-17H2,1-4H3,(H2,33,35,36)
• InChIKey: AUWNZRMVYKGJBO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 163436430) is 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C2=NCC(CC)=C(Cc3noc4ccccc34)S2)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The InChIKey is AUWNZRMVYKGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-5-7-12-20-26(27-23(37-3)14-10-15-24(27)38-4)29(35)28(30(36)33-20)31-32-17-18(6-2)25(40-31)16-21-19-11-8-9-13-22(19)39-34-21/h8-11,13-15H,5-7,12,16-17H2,1-4H3,(H2,33,35,36).

What are the key properties of 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 559.69 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,2-benzoxazol-3-ylmethyl)-5-ethyl-4H-1,3-thiazin-2-yl]-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 163436430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).