(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

C19H16F2N2OS — CID 71713018

IUPAC(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C19H16F2N2OS/c20-19(21)10-14(11-19)18(24)23-9-8-15-16(12-23)25-17(22-15)7-6-13-4-2-1-3-5-13/h1-5,14H,8-12H2
InChIKeyZYNLKOBSABPBTP-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.47
Rot. Bonds1

About (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone

(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 71713018) has the molecular formula C19H16F2N2OS and a molecular weight of 358.41 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID71713018
Molecular FormulaC19H16F2N2OS
Molecular Weight358.41 g/mol
Exact Mass358.10
IUPAC Name(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C19H16F2N2OS/c20-19(21)10-14(11-19)18(24)23-9-8-15-16(12-23)25-17(22-15)7-6-13-4-2-1-3-5-13/h1-5,14H,8-12H2
InChIKeyZYNLKOBSABPBTP-UHFFFAOYSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 71713018) is (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is ZYNLKOBSABPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2OS/c20-19(21)10-14(11-19)18(24)23-9-8-15-16(12-23)25-17(22-15)7-6-13-4-2-1-3-5-13/h1-5,14H,8-12H2.
What are the key properties of (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
(3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 358.41 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 71713018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).