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

C24H36N6O4S2 — CID 173264711

IUPACbis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCc1nsnc1C1=CCCN(C)C1.CCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C11H17N3S.C2H2O4/c2*1-3-5-10-11(13-15-12-10)9-6-4-7-14(2)8-9;3-1(4)2(5)6/h2*6H,3-5,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCBUKODUBUGGGDY-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.57
Rot. Bonds6

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

bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid (PubChem CID 173264711) has the molecular formula C24H36N6O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid
PubChem CID173264711
Molecular FormulaC24H36N6O4S2
Molecular Weight536.72 g/mol
Exact Mass536.22
IUPAC Namebis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid
SMILESCCCc1nsnc1C1=CCCN(C)C1.CCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIInChI=1S/2C11H17N3S.C2H2O4/c2*1-3-5-10-11(13-15-12-10)9-6-4-7-14(2)8-9;3-1(4)2(5)6/h2*6H,3-5,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCBUKODUBUGGGDY-UHFFFAOYSA-N
XLogP3.57
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid?
The IUPAC name of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid (CID 173264711) is bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid.
What is the SMILES notation for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid?
The canonical SMILES for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid is CCCc1nsnc1C1=CCCN(C)C1.CCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid?
The InChIKey is CBUKODUBUGGGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17N3S.C2H2O4/c2*1-3-5-10-11(13-15-12-10)9-6-4-7-14(2)8-9;3-1(4)2(5)6/h2*6H,3-5,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid?
bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid has a molecular weight of 536.72 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,2,5-thiadiazole);oxalic acid is sourced from PubChem (CID 173264711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).