3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

C17H17N3OS — CID 10686494

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIInChI=1S/C17H17N3OS/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,10H,5,11-13H2,1H3
InChIKeyPXKGUWFDUOGBTO-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.69
Rot. Bonds3

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (PubChem CID 10686494) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
PubChem CID10686494
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIInChI=1S/C17H17N3OS/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,10H,5,11-13H2,1H3
InChIKeyPXKGUWFDUOGBTO-UHFFFAOYSA-N
XLogP2.69
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (CID 10686494) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The InChIKey is PXKGUWFDUOGBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20-11-5-10-15(13-20)16-17(19-22-18-16)21-12-6-9-14-7-3-2-4-8-14/h2-4,7-8,10H,5,11-13H2,1H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole has a molecular weight of 311.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 10686494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).