3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C21H27N3O5S — CID 70145759

IUPAC3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCc1ccc(CCCOc2nsnc2C2=CCCN(C)C2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-14-8-9-16(12-15(14)2)6-5-11-23-19-18(20-24-21-19)17-7-4-10-22(3)13-17;3-1(4)2(5)6/h7-9,12H,4-6,10-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAYAMFKACTAOFBT-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.04
Rot. Bonds6

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

3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 70145759) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID70145759
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCc1ccc(CCCOc2nsnc2C2=CCCN(C)C2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-14-8-9-16(12-15(14)2)6-5-11-23-19-18(20-24-21-19)17-7-4-10-22(3)13-17;3-1(4)2(5)6/h7-9,12H,4-6,10-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAYAMFKACTAOFBT-UHFFFAOYSA-N
XLogP3.04
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 70145759) is 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is Cc1ccc(CCCOc2nsnc2C2=CCCN(C)C2)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is AYAMFKACTAOFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.C2H2O4/c1-14-8-9-16(12-15(14)2)6-5-11-23-19-18(20-24-21-19)17-7-4-10-22(3)13-17;3-1(4)2(5)6/h7-9,12H,4-6,10-11,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 433.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 70145759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).