[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone

C17H18FN3O2S — CID 97078399

IUPAC[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(F)cc2)n1)N1CCS[C@H]2COCC[C@@H]21
InChIInChI=1S/C17H18FN3O2S/c18-12-1-3-13(4-2-12)21-7-5-14(19-21)17(22)20-8-10-24-16-11-23-9-6-15(16)20/h1-5,7,15-16H,6,8-11H2/t15-,16-/m0/s1
InChIKeyHXVAZODKKVGSGV-HOTGVXAUSA-N
MW347.42 g/mol
LogP2.36
Rot. Bonds2

About [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone

[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 97078399) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID97078399
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(F)cc2)n1)N1CCS[C@H]2COCC[C@@H]21
InChIInChI=1S/C17H18FN3O2S/c18-12-1-3-13(4-2-12)21-7-5-14(19-21)17(22)20-8-10-24-16-11-23-9-6-15(16)20/h1-5,7,15-16H,6,8-11H2/t15-,16-/m0/s1
InChIKeyHXVAZODKKVGSGV-HOTGVXAUSA-N
XLogP2.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone (CID 97078399) is [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCS[C@H]2COCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is HXVAZODKKVGSGV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-12-1-3-13(4-2-12)21-7-5-14(19-21)17(22)20-8-10-24-16-11-23-9-6-15(16)20/h1-5,7,15-16H,6,8-11H2/t15-,16-/m0/s1.
What are the key properties of [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone?
[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 97078399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).