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

C17H21N3OS — CID 19612570

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCc2ccccc2)C1
InChIInChI=1S/C17H21N3OS/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,5-6,9,11-13H2,1H3
InChIKeyGEHAYIPJIXUMSQ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.27
Rot. Bonds6

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

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole (PubChem CID 19612570) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole
PubChem CID19612570
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCc2ccccc2)C1
InChIInChI=1S/C17H21N3OS/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,5-6,9,11-13H2,1H3
InChIKeyGEHAYIPJIXUMSQ-UHFFFAOYSA-N
XLogP3.27
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Nnc 11-1314
CID 10426487
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenylmethoxy-1,2,5-thiadiazole
CID 18920269
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(2-phenylethoxy)-1,2,5-thiadiazole
CID 19612595
1-Methyl-5-[4-(3-phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1,2,3,6-tetrahydro-pyridine
CID 10686494
1-Methyl-5-[4-(4-phenyl-butoxy)-[1,2,5]thiadiazol-3-yl]-1,2,3,6-tetrahydro-pyridine
CID 44330323
8-(4-(3-Phenylprop-2-ynoxy)-1,2,5-thiadiazol-3-yl)-1-azabicyclo(2.2.2)octane
CID 9883785
3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18920251
3-[1-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18920331
(2,6-difluorophenyl)-[4-[4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]butyl]phenyl]diazene
CID 178596278
(2,6-difluorophenyl)-[4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentyl]phenyl]diazene
CID 178596283
[2,6-difluoro-4-[4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]butyl]phenyl]-(2,6-difluorophenyl)diazene
CID 178596303
[2,6-difluoro-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentyl]phenyl]-(2,6-difluorophenyl)diazene
CID 178596314

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole (CID 19612570) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCCc2ccccc2)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole?
The InChIKey is GEHAYIPJIXUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/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,5-6,9,11-13H2,1H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylpropoxy)-1,2,5-thiadiazole has a molecular weight of 315.44 g/mol, XLogP of 3.27, 6 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-phenylpropoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 19612570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).