3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine

C25H28F2N4O3S — CID 134430412

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3ccn[nH]3)COC2)cc1F
InChIInChI=1S/C25H28F2N4O3S/c1-17-7-8-24(18-5-3-2-4-6-18)35(32,33)31(17)14-19-11-23(27)21(12-22(19)26)25(15-34-16-25)28-13-20-9-10-29-30-20/h2-6,9-12,17,24,28H,7-8,13-16H2,1H3,(H,29,30)/t17-,24+/m0/s1
InChIKeyMFITZBXFCZAQAY-BXKMTCNYSA-N
MW502.59 g/mol
LogP3.76
Rot. Bonds7

About 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine (PubChem CID 134430412) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine
PubChem CID134430412
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3ccn[nH]3)COC2)cc1F
InChIInChI=1S/C25H28F2N4O3S/c1-17-7-8-24(18-5-3-2-4-6-18)35(32,33)31(17)14-19-11-23(27)21(12-22(19)26)25(15-34-16-25)28-13-20-9-10-29-30-20/h2-6,9-12,17,24,28H,7-8,13-16H2,1H3,(H,29,30)/t17-,24+/m0/s1
InChIKeyMFITZBXFCZAQAY-BXKMTCNYSA-N
XLogP3.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine (CID 134430412) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3ccn[nH]3)COC2)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine?
The InChIKey is MFITZBXFCZAQAY-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-17-7-8-24(18-5-3-2-4-6-18)35(32,33)31(17)14-19-11-23(27)21(12-22(19)26)25(15-34-16-25)28-13-20-9-10-29-30-20/h2-6,9-12,17,24,28H,7-8,13-16H2,1H3,(H,29,30)/t17-,24+/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine?
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine has a molecular weight of 502.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine is sourced from PubChem (CID 134430412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).