2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide

C27H33F2N3O5S — CID 118232725

About 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide

2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide (PubChem CID 118232725) has the molecular formula C27H33F2N3O5S and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide
• PubChem CID: 118232725
• Molecular Formula: C27H33F2N3O5S
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide
• SMILES: CC(=O)N1CCC(OCC(N)=O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
• InChI: InChI=1S/C27H33F2N3O5S/c1-18-8-9-25(20-6-4-3-5-7-20)38(35,36)32(18)16-21-14-24(29)22(15-23(21)28)27(37-17-26(30)34)10-12-31(13-11-27)19(2)33/h3-7,14-15,18,25H,8-13,16-17H2,1-2H3,(H2,30,34)/t18-,25+/m0/s1
• InChIKey: CQHVBKBKKSVFET-AVRWGWEMSA-N
• XLogP: 3.36
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide?

The IUPAC name of 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide (CID 118232725) is 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide.

What is the SMILES notation for 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide?

The canonical SMILES for 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide is CC(=O)N1CCC(OCC(N)=O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1.

What is the InChIKey of 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide?

The InChIKey is CQHVBKBKKSVFET-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H33F2N3O5S/c1-18-8-9-25(20-6-4-3-5-7-20)38(35,36)32(18)16-21-14-24(29)22(15-23(21)28)27(37-17-26(30)34)10-12-31(13-11-27)19(2)33/h3-7,14-15,18,25H,8-13,16-17H2,1-2H3,(H2,30,34)/t18-,25+/m0/s1.

What are the key properties of 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide?

2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide has a molecular weight of 549.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide is sourced from PubChem (CID 118232725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).