bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate

C26H34N6O4S2+2 — CID 57093666

IUPACbis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate
SMILESC[N+]1(OC(=O)C(=O)O[N+]2(C)CCC=C(c3nsnc3CC3CC3)C2)CCC=C(c2nsnc2CC2CC2)C1
InChIInChI=1S/C26H34N6O4S2/c1-31(11-3-5-19(15-31)23-21(27-37-29-23)13-17-7-8-17)35-25(33)26(34)36-32(2)12-4-6-20(16-32)24-22(28-38-30-24)14-18-9-10-18/h5-6,17-18H,3-4,7-16H2,1-2H3/q+2
InChIKeyXVGKFIZTHXRBOJ-UHFFFAOYSA-N
MW558.73 g/mol
LogP3.38
Rot. Bonds8

About bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate

bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate (PubChem CID 57093666) has the molecular formula C26H34N6O4S2+2 and a molecular weight of 558.73 g/mol. Its IUPAC name is bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate.

Molecular Properties

Compound Namebis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate
PubChem CID57093666
Molecular FormulaC26H34N6O4S2+2
Molecular Weight558.73 g/mol
Exact Mass558.21
IUPAC Namebis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate
SMILESC[N+]1(OC(=O)C(=O)O[N+]2(C)CCC=C(c3nsnc3CC3CC3)C2)CCC=C(c2nsnc2CC2CC2)C1
InChIInChI=1S/C26H34N6O4S2/c1-31(11-3-5-19(15-31)23-21(27-37-29-23)13-17-7-8-17)35-25(33)26(34)36-32(2)12-4-6-20(16-32)24-22(28-38-30-24)14-18-9-10-18/h5-6,17-18H,3-4,7-16H2,1-2H3/q+2
InChIKeyXVGKFIZTHXRBOJ-UHFFFAOYSA-N
XLogP3.38
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate?
The IUPAC name of bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate (CID 57093666) is bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate.
What is the SMILES notation for bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate?
The canonical SMILES for bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate is C[N+]1(OC(=O)C(=O)O[N+]2(C)CCC=C(c3nsnc3CC3CC3)C2)CCC=C(c2nsnc2CC2CC2)C1.
What is the InChIKey of bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate?
The InChIKey is XVGKFIZTHXRBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S2/c1-31(11-3-5-19(15-31)23-21(27-37-29-23)13-17-7-8-17)35-25(33)26(34)36-32(2)12-4-6-20(16-32)24-22(28-38-30-24)14-18-9-10-18/h5-6,17-18H,3-4,7-16H2,1-2H3/q+2.
What are the key properties of bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate?
bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate has a molecular weight of 558.73 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[4-(cyclopropylmethyl)-1,2,5-thiadiazol-3-yl]-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl] oxalate is sourced from PubChem (CID 57093666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).