3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide

C27H35FN2O4S — CID 118232774

About 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide (PubChem CID 118232774) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide
• PubChem CID: 118232774
• Molecular Formula: C27H35FN2O4S
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
• InChI: InChI=1S/C27H35FN2O4S/c1-20-8-11-25(21-6-4-3-5-7-21)35(32,33)30(20)19-22-9-10-23(18-24(22)28)27(13-12-26(31)29-2)14-16-34-17-15-27/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1
• InChIKey: XQFWAODQQSNRFA-NBGIEHNGSA-N
• XLogP: 4.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide?

The IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide (CID 118232774) is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide?

The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide is CNC(=O)CCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.

What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide?

The InChIKey is XQFWAODQQSNRFA-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-20-8-11-25(21-6-4-3-5-7-21)35(32,33)30(20)19-22-9-10-23(18-24(22)28)27(13-12-26(31)29-2)14-16-34-17-15-27/h3-7,9-10,18,20,25H,8,11-17,19H2,1-2H3,(H,29,31)/t20-,25+/m0/s1.

What are the key properties of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide?

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide has a molecular weight of 502.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylpropanamide is sourced from PubChem (CID 118232774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).