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

C14H19N3O4S — CID 162319253

IUPAC3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2CC2CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3S.C2H2O4/c1-15-6-2-3-10(8-15)12-11(13-16-14-12)7-9-4-5-9;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyLOCRCFBPLMOCKN-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.37
Rot. Bonds3

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

3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (PubChem CID 162319253) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
PubChem CID162319253
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
SMILESCN1CCC=C(c2nsnc2CC2CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3S.C2H2O4/c1-15-6-2-3-10(8-15)12-11(13-16-14-12)7-9-4-5-9;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyLOCRCFBPLMOCKN-UHFFFAOYSA-N
XLogP1.37
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid (CID 162319253) is 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is CN1CCC=C(c2nsnc2CC2CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
The InChIKey is LOCRCFBPLMOCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S.C2H2O4/c1-15-6-2-3-10(8-15)12-11(13-16-14-12)7-9-4-5-9;3-1(4)2(5)6/h3,9H,2,4-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid?
3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid has a molecular weight of 325.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 162319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).