3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C17H21N3OS — CID 18926639

IUPAC3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCc1ccc(COc2nsnc2C2=CCCN(C)C2)cc1
InChIInChI=1S/C17H21N3OS/c1-3-13-6-8-14(9-7-13)12-21-17-16(18-22-19-17)15-5-4-10-20(2)11-15/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJXUXYRMUFTZRGM-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.40
Rot. Bonds5

About 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 18926639) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID18926639
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCc1ccc(COc2nsnc2C2=CCCN(C)C2)cc1
InChIInChI=1S/C17H21N3OS/c1-3-13-6-8-14(9-7-13)12-21-17-16(18-22-19-17)15-5-4-10-20(2)11-15/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJXUXYRMUFTZRGM-UHFFFAOYSA-N
XLogP3.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 18926639) is 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCc1ccc(COc2nsnc2C2=CCCN(C)C2)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is JXUXYRMUFTZRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-13-6-8-14(9-7-13)12-21-17-16(18-22-19-17)15-5-4-10-20(2)11-15/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 315.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18926639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).