N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

C26H29F2N3O4S — CID 118232629

About N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 118232629) has the molecular formula C26H29F2N3O4S and a molecular weight of 517.60 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
• PubChem CID: 118232629
• Molecular Formula: C26H29F2N3O4S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(=O)NCC#N)CCOCC2)cc1F
• InChI: InChI=1S/C26H29F2N3O4S/c1-18-7-8-24(19-5-3-2-4-6-19)36(33,34)31(18)17-20-15-23(28)21(16-22(20)27)26(9-13-35-14-10-26)25(32)30-12-11-29/h2-6,15-16,18,24H,7-10,12-14,17H2,1H3,(H,30,32)/t18-,24+/m0/s1
• InChIKey: JQAODKGEVNRWLC-MHECFPHRSA-N
• XLogP: 3.71
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?

The IUPAC name of N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 118232629) is N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?

The canonical SMILES for N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(=O)NCC#N)CCOCC2)cc1F.

What is the InChIKey of N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?

The InChIKey is JQAODKGEVNRWLC-MHECFPHRSA-N. The full InChI is InChI=1S/C26H29F2N3O4S/c1-18-7-8-24(19-5-3-2-4-6-19)36(33,34)31(18)17-20-15-23(28)21(16-22(20)27)26(9-13-35-14-10-26)25(32)30-12-11-29/h2-6,15-16,18,24H,7-10,12-14,17H2,1H3,(H,30,32)/t18-,24+/m0/s1.

What are the key properties of N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?

N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 118232629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).