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

C16H17F2N5O3S — CID 155466458

IUPAC4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2c(F)cc(C3=NO[C@@H](Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C16H17F2N5O3S/c17-13-7-11(15-9-12(26-20-15)10-23-2-1-19-21-23)8-14(18)16(13)22-3-5-27(24,25)6-4-22/h1-2,7-8,12H,3-6,9-10H2/t12-/m1/s1
InChIKeyGTYGOIQQTALTAG-GFCCVEGCSA-N
MW397.41 g/mol
LogP0.98
Rot. Bonds4

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

4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 155466458) has the molecular formula C16H17F2N5O3S and a molecular weight of 397.41 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]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID155466458
Molecular FormulaC16H17F2N5O3S
Molecular Weight397.41 g/mol
Exact Mass397.10
IUPAC Name4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2c(F)cc(C3=NO[C@@H](Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C16H17F2N5O3S/c17-13-7-11(15-9-12(26-20-15)10-23-2-1-19-21-23)8-14(18)16(13)22-3-5-27(24,25)6-4-22/h1-2,7-8,12H,3-6,9-10H2/t12-/m1/s1
InChIKeyGTYGOIQQTALTAG-GFCCVEGCSA-N
XLogP0.98
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 155466458) is 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide.
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]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide is O=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]-1,4-thiazinane 1,1-dioxide?
The InChIKey is GTYGOIQQTALTAG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F2N5O3S/c17-13-7-11(15-9-12(26-20-15)10-23-2-1-19-21-23)8-14(18)16(13)22-3-5-27(24,25)6-4-22/h1-2,7-8,12H,3-6,9-10H2/t12-/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]-1,4-thiazinane 1,1-dioxide?
4-[2,6-difluoro-4-[(5R)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 397.41 g/mol, XLogP of 0.98, 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]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 155466458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).