3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide

C21H18FN5O4S — CID 169206945

IUPAC3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide
SMILESCc1onc(-c2ccc(F)cc2)c1COc1ccc(-c2nnc3n2CCS(=O)(=O)C3)cn1
InChIInChI=1S/C21H18FN5O4S/c1-13-17(20(26-31-13)14-2-5-16(22)6-3-14)11-30-19-7-4-15(10-23-19)21-25-24-18-12-32(28,29)9-8-27(18)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNXBZZDAYKWXNSW-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.95
Rot. Bonds5

About 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide

3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide (PubChem CID 169206945) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide.

Molecular Properties

Compound Name3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide
PubChem CID169206945
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC Name3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide
SMILESCc1onc(-c2ccc(F)cc2)c1COc1ccc(-c2nnc3n2CCS(=O)(=O)C3)cn1
InChIInChI=1S/C21H18FN5O4S/c1-13-17(20(26-31-13)14-2-5-16(22)6-3-14)11-30-19-7-4-15(10-23-19)21-25-24-18-12-32(28,29)9-8-27(18)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNXBZZDAYKWXNSW-UHFFFAOYSA-N
XLogP2.95
TPSA113.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide?
The IUPAC name of 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide (CID 169206945) is 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide.
What is the SMILES notation for 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide?
The canonical SMILES for 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide is Cc1onc(-c2ccc(F)cc2)c1COc1ccc(-c2nnc3n2CCS(=O)(=O)C3)cn1.
What is the InChIKey of 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide?
The InChIKey is NXBZZDAYKWXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-13-17(20(26-31-13)14-2-5-16(22)6-3-14)11-30-19-7-4-15(10-23-19)21-25-24-18-12-32(28,29)9-8-27(18)21/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide?
3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide has a molecular weight of 455.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazine 7,7-dioxide is sourced from PubChem (CID 169206945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).