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

C16H19N3OS — CID 19612595

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCc2ccccc2)C1
InChIInChI=1S/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3
InChIKeyCOXDDTLVAWXUPJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.88
Rot. Bonds5

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

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole (PubChem CID 19612595) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole
PubChem CID19612595
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCc2ccccc2)C1
InChIInChI=1S/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3
InChIKeyCOXDDTLVAWXUPJ-UHFFFAOYSA-N
XLogP2.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole (CID 19612595) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCc2ccccc2)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole?
The InChIKey is COXDDTLVAWXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-19-10-5-8-14(12-19)15-16(18-21-17-15)20-11-9-13-6-3-2-4-7-13/h2-4,6-8H,5,9-12H2,1H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole has a molecular weight of 301.41 g/mol, XLogP of 2.88, 5 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-(2-phenylethoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 19612595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).