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

C21H22N2OS — CID 71713171

IUPACcyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C21H22N2OS/c24-21(17-9-5-2-6-10-17)23-14-13-18-19(15-23)25-20(22-18)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-10,13-15H2
InChIKeyDNKIQTADLDZPMA-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.01
Rot. Bonds1

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

cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (PubChem CID 71713171) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
PubChem CID71713171
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Namecyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
SMILESO=C(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C21H22N2OS/c24-21(17-9-5-2-6-10-17)23-14-13-18-19(15-23)25-20(22-18)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-10,13-15H2
InChIKeyDNKIQTADLDZPMA-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.01
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 cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The IUPAC name of cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone (CID 71713171) is cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The canonical SMILES for cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is O=C(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
The InChIKey is DNKIQTADLDZPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-21(17-9-5-2-6-10-17)23-14-13-18-19(15-23)25-20(22-18)12-11-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-10,13-15H2.
What are the key properties of cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone?
cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone has a molecular weight of 350.49 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone is sourced from PubChem (CID 71713171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).