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

C25H25F2N3O6S — CID 134430438

IUPACN-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC(=O)c3cc(=O)[nH]o3)COC2)cc1F
InChIInChI=1S/C25H25F2N3O6S/c1-15-7-8-22(16-5-3-2-4-6-16)37(33,34)30(15)12-17-9-20(27)18(10-19(17)26)25(13-35-14-25)28-24(32)21-11-23(31)29-36-21/h2-6,9-11,15,22H,7-8,12-14H2,1H3,(H,28,32)(H,29,31)/t15-,22+/m0/s1
InChIKeyFIKVCJCPRKOMIQ-OYHNWAKOSA-N
MW533.55 g/mol
LogP2.96
Rot. Bonds6

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

N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 134430438) has the molecular formula C25H25F2N3O6S and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID134430438
Molecular FormulaC25H25F2N3O6S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC NameN-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC(=O)c3cc(=O)[nH]o3)COC2)cc1F
InChIInChI=1S/C25H25F2N3O6S/c1-15-7-8-22(16-5-3-2-4-6-16)37(33,34)30(15)12-17-9-20(27)18(10-19(17)26)25(13-35-14-25)28-24(32)21-11-23(31)29-36-21/h2-6,9-11,15,22H,7-8,12-14H2,1H3,(H,28,32)(H,29,31)/t15-,22+/m0/s1
InChIKeyFIKVCJCPRKOMIQ-OYHNWAKOSA-N
XLogP2.96
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide (CID 134430438) is N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NC(=O)c3cc(=O)[nH]o3)COC2)cc1F.
What is the InChIKey of N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is FIKVCJCPRKOMIQ-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H25F2N3O6S/c1-15-7-8-22(16-5-3-2-4-6-16)37(33,34)30(15)12-17-9-20(27)18(10-19(17)26)25(13-35-14-25)28-24(32)21-11-23(31)29-36-21/h2-6,9-11,15,22H,7-8,12-14H2,1H3,(H,28,32)(H,29,31)/t15-,22+/m0/s1.
What are the key properties of N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide?
N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 134430438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).