2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one

C25H26F2N4OS — CID 15105347

IUPAC2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCSC2
InChIInChI=1S/C25H26F2N4OS/c26-21-5-1-18(2-6-21)24(19-3-7-22(27)8-4-19)20-9-11-29(12-10-20)13-14-31-25(32)30-15-16-33-17-23(30)28-31/h1-8H,9-17H2
InChIKeyGHXKBQPGZUVIRY-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.17
Rot. Bonds5

About 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one

2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one (PubChem CID 15105347) has the molecular formula C25H26F2N4OS and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one
PubChem CID15105347
Molecular FormulaC25H26F2N4OS
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCSC2
InChIInChI=1S/C25H26F2N4OS/c26-21-5-1-18(2-6-21)24(19-3-7-22(27)8-4-19)20-9-11-29(12-10-20)13-14-31-25(32)30-15-16-33-17-23(30)28-31/h1-8H,9-17H2
InChIKeyGHXKBQPGZUVIRY-UHFFFAOYSA-N
XLogP4.17
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one (CID 15105347) is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one is O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCSC2.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one?
The InChIKey is GHXKBQPGZUVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4OS/c26-21-5-1-18(2-6-21)24(19-3-7-22(27)8-4-19)20-9-11-29(12-10-20)13-14-31-25(32)30-15-16-33-17-23(30)28-31/h1-8H,9-17H2.
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one?
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one has a molecular weight of 468.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-one is sourced from PubChem (CID 15105347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).