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

C16H18FN5O3S — CID 10177737

IUPAC4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C16H18FN5O3S/c17-14-9-12(1-2-16(14)21-5-7-26(23,24)8-6-21)15-10-13(25-19-15)11-22-4-3-18-20-22/h1-4,9,13H,5-8,10-11H2
InChIKeyKAHFKQHMVKWUMV-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.85
Rot. Bonds4

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

4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 10177737) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID10177737
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C16H18FN5O3S/c17-14-9-12(1-2-16(14)21-5-7-26(23,24)8-6-21)15-10-13(25-19-15)11-22-4-3-18-20-22/h1-4,9,13H,5-8,10-11H2
InChIKeyKAHFKQHMVKWUMV-UHFFFAOYSA-N
XLogP0.85
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[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-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 10177737) is 4-[2-fluoro-4-[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-fluoro-4-[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-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1.
What is the InChIKey of 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is KAHFKQHMVKWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c17-14-9-12(1-2-16(14)21-5-7-26(23,24)8-6-21)15-10-13(25-19-15)11-22-4-3-18-20-22/h1-4,9,13H,5-8,10-11H2.
What are the key properties of 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 379.42 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 10177737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).