1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one

C26H33NO4S — CID 146979549

About 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one

1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one (PubChem CID 146979549) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one
• PubChem CID: 146979549
• Molecular Formula: C26H33NO4S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.21
• IUPAC Name: 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one
• SMILES: C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)CCC2CCOCC2)cc1
• InChI: InChI=1S/C26H33NO4S/c1-20-7-14-26(24-5-3-2-4-6-24)32(29,30)27(20)19-22-8-11-23(12-9-22)25(28)13-10-21-15-17-31-18-16-21/h2-6,8-9,11-12,20-21,26H,7,10,13-19H2,1H3/t20-,26?/m0/s1
• InChIKey: AOAQBQVFSCHWIJ-DQUNLGLBSA-N
• XLogP: 5.13
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one (CID 146979549) is 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one.

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

The canonical SMILES for 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C(=O)CCC2CCOCC2)cc1.

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

The InChIKey is AOAQBQVFSCHWIJ-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-20-7-14-26(24-5-3-2-4-6-24)32(29,30)27(20)19-22-8-11-23(12-9-22)25(28)13-10-21-15-17-31-18-16-21/h2-6,8-9,11-12,20-21,26H,7,10,13-19H2,1H3/t20-,26?/m0/s1.

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

1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one has a molecular weight of 455.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 146979549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).