4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide

C17H20F2N6O2S — CID 155466601

IUPAC4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide
SMILESCN=S1(=O)CCN(c2c(F)cc(C3=NO[C@@H](Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C17H20F2N6O2S/c1-20-28(26)6-4-24(5-7-28)17-14(18)8-12(9-15(17)19)16-10-13(27-22-16)11-25-3-2-21-23-25/h2-3,8-9,13H,4-7,10-11H2,1H3/t13-/m1/s1
InChIKeyLXKCBCZTKNEEEQ-CYBMUJFWSA-N
MW410.45 g/mol
LogP1.67
Rot. Bonds4

About 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide

4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide (PubChem CID 155466601) has the molecular formula C17H20F2N6O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide
PubChem CID155466601
Molecular FormulaC17H20F2N6O2S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide
SMILESCN=S1(=O)CCN(c2c(F)cc(C3=NO[C@@H](Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C17H20F2N6O2S/c1-20-28(26)6-4-24(5-7-28)17-14(18)8-12(9-15(17)19)16-10-13(27-22-16)11-25-3-2-21-23-25/h2-3,8-9,13H,4-7,10-11H2,1H3/t13-/m1/s1
InChIKeyLXKCBCZTKNEEEQ-CYBMUJFWSA-N
XLogP1.67
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide (CID 155466601) is 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide is CN=S1(=O)CCN(c2c(F)cc(C3=NO[C@@H](Cn4ccnn4)C3)cc2F)CC1.
What is the InChIKey of 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide?
The InChIKey is LXKCBCZTKNEEEQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F2N6O2S/c1-20-28(26)6-4-24(5-7-28)17-14(18)8-12(9-15(17)19)16-10-13(27-22-16)11-25-3-2-21-23-25/h2-3,8-9,13H,4-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide?
4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide has a molecular weight of 410.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1-methylimino-1,4-thiazinane 1-oxide is sourced from PubChem (CID 155466601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).