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

C22H18N2OS — CID 71713325

IUPAC(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIInChI=1S/C22H18N2OS/c1-16-6-5-9-18(14-16)22(25)24-13-12-19-20(15-24)26-21(23-19)11-10-17-7-3-2-4-8-17/h2-9,14H,12-13,15H2,1H3
InChIKeyJAHVHQRYTRNSNM-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.05
Rot. Bonds1

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

(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 71713325) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID71713325
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESCc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIInChI=1S/C22H18N2OS/c1-16-6-5-9-18(14-16)22(25)24-13-12-19-20(15-24)26-21(23-19)11-10-17-7-3-2-4-8-17/h2-9,14H,12-13,15H2,1H3
InChIKeyJAHVHQRYTRNSNM-UHFFFAOYSA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.05
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-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 71713325) is (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1.
What is the InChIKey of (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is JAHVHQRYTRNSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-16-6-5-9-18(14-16)22(25)24-13-12-19-20(15-24)26-21(23-19)11-10-17-7-3-2-4-8-17/h2-9,14H,12-13,15H2,1H3.
What are the key properties of (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
(3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 358.47 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 71713325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).