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

C20H20N2OS — CID 71712883

IUPAC(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCC1CC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1
InChIInChI=1S/C20H20N2OS/c1-14-11-16(12-14)20(23)22-10-9-17-18(13-22)24-19(21-17)8-7-15-5-3-2-4-6-15/h2-6,14,16H,9-13H2,1H3
InChIKeyJQQTVPFJENLABZ-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.47
Rot. Bonds1

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

(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 71712883) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID71712883
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCC1CC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1
InChIInChI=1S/C20H20N2OS/c1-14-11-16(12-14)20(23)22-10-9-17-18(13-22)24-19(21-17)8-7-15-5-3-2-4-6-15/h2-6,14,16H,9-13H2,1H3
InChIKeyJQQTVPFJENLABZ-UHFFFAOYSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
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-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 71712883) is (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is CC1CC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1.
What is the InChIKey of (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is JQQTVPFJENLABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-14-11-16(12-14)20(23)22-10-9-17-18(13-22)24-19(21-17)8-7-15-5-3-2-4-6-15/h2-6,14,16H,9-13H2,1H3.
What are the key properties of (3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 336.46 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-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 71712883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).