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

C17H20FN3OS — CID 18920251

IUPAC3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3OS/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13/h5-9H,2-4,10-12H2,1H3
InChIKeyAIZRYKWHKRTRAC-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.41
Rot. Bonds6

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

3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 18920251) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID18920251
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3OS/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13/h5-9H,2-4,10-12H2,1H3
InChIKeyAIZRYKWHKRTRAC-UHFFFAOYSA-N
XLogP3.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 18920251) is 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCCc2ccc(F)cc2)C1.
What is the InChIKey of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is AIZRYKWHKRTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-21-10-2-5-14(12-21)16-17(20-23-19-16)22-11-3-4-13-6-8-15(18)9-7-13/h5-9H,2-4,10-12H2,1H3.
What are the key properties of 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 333.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18920251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).