5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

C19H22N2S — CID 71712730

IUPAC5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESCC(C)CCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C19H22N2S/c1-15(2)10-12-21-13-11-17-18(14-21)22-19(20-17)9-8-16-6-4-3-5-7-16/h3-7,15H,10-14H2,1-2H3
InChIKeyBAAXXHKRHDLZMK-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.95
Rot. Bonds3

About 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 71712730) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
PubChem CID71712730
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESCC(C)CCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C19H22N2S/c1-15(2)10-12-21-13-11-17-18(14-21)22-19(20-17)9-8-16-6-4-3-5-7-16/h3-7,15H,10-14H2,1-2H3
InChIKeyBAAXXHKRHDLZMK-UHFFFAOYSA-N
XLogP3.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.95
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 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (CID 71712730) is 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is CC(C)CCN1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is BAAXXHKRHDLZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-15(2)10-12-21-13-11-17-18(14-21)22-19(20-17)9-8-16-6-4-3-5-7-16/h3-7,15H,10-14H2,1-2H3.
What are the key properties of 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 310.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 71712730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).