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

C21H27N3O5S — CID 19075266

IUPAC3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCC(Oc1nsnc1C1=CCCN(C)C1)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-5-17(15-9-8-13(2)14(3)11-15)23-19-18(20-24-21-19)16-7-6-10-22(4)12-16;3-1(4)2(5)6/h7-9,11,17H,5-6,10,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDZRLBKPBBRNDLJ-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.56
Rot. Bonds5

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

3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075266) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19075266
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCC(Oc1nsnc1C1=CCCN(C)C1)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3OS.C2H2O4/c1-5-17(15-9-8-13(2)14(3)11-15)23-19-18(20-24-21-19)16-7-6-10-22(4)12-16;3-1(4)2(5)6/h7-9,11,17H,5-6,10,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyDZRLBKPBBRNDLJ-UHFFFAOYSA-N
XLogP3.56
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(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-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19075266) is 3-[1-(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-[1-(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-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCC(Oc1nsnc1C1=CCCN(C)C1)c1ccc(C)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is DZRLBKPBBRNDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.C2H2O4/c1-5-17(15-9-8-13(2)14(3)11-15)23-19-18(20-24-21-19)16-7-6-10-22(4)12-16;3-1(4)2(5)6/h7-9,11,17H,5-6,10,12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 3-[1-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-[1-(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 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(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 19075266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).