3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

C17H27N3O5S — CID 19075532

IUPAC3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H25N3OS.C2H2O4/c1-4-5-6-8-12(2)19-15-14(16-20-17-15)13-9-7-10-18(3)11-13;3-1(4)2(5)6/h9,12H,4-8,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXJNLPRMTPMMNFN-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.76
Rot. Bonds7

About 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid

3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 19075532) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID19075532
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCCCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H25N3OS.C2H2O4/c1-4-5-6-8-12(2)19-15-14(16-20-17-15)13-9-7-10-18(3)11-13;3-1(4)2(5)6/h9,12H,4-8,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXJNLPRMTPMMNFN-UHFFFAOYSA-N
XLogP2.76
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.76
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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Related Compounds

3-(1-methoxyethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18920345
3-ethylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 19075505
1-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]hexan-3-ol
CID 10424725
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole
CID 11734201
3-[3-(3,4-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 70145759
3-hex-3-enoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 54245449
N-[2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]ethyl]acetamide
CID 19612558
3-[(4-ethylphenyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 18926639
(E)-but-2-enedioic acid;3-(3-cyclohexylpropoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19075520
3-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
CID 19612564
3-[(2-methylcyclopropyl)methoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 19075213
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-thiophen-3-yloxy-1,2,5-thiadiazole
CID 10016465

Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 19075532) is 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CCCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is XJNLPRMTPMMNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.C2H2O4/c1-4-5-6-8-12(2)19-15-14(16-20-17-15)13-9-7-10-18(3)11-13;3-1(4)2(5)6/h9,12H,4-8,10-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 385.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yloxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 19075532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).