methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate

C15H21N4O3S+ — CID 8754696

IUPACmethyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCc1nn2c(=O)cc(C[NH+]3CCC(C(=O)OC)CC3)nc2s1
InChIInChI=1S/C15H20N4O3S/c1-3-12-17-19-13(20)8-11(16-15(19)23-12)9-18-6-4-10(5-7-18)14(21)22-2/h8,10H,3-7,9H2,1-2H3/p+1
InChIKeyYHPVIXUFYZLPGX-UHFFFAOYSA-O
MW337.43 g/mol
LogP-0.32
Rot. Bonds4

About methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate

methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754696) has the molecular formula C15H21N4O3S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID8754696
Molecular FormulaC15H21N4O3S+
Molecular Weight337.43 g/mol
Exact Mass337.13
IUPAC Namemethyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCc1nn2c(=O)cc(C[NH+]3CCC(C(=O)OC)CC3)nc2s1
InChIInChI=1S/C15H20N4O3S/c1-3-12-17-19-13(20)8-11(16-15(19)23-12)9-18-6-4-10(5-7-18)14(21)22-2/h8,10H,3-7,9H2,1-2H3/p+1
InChIKeyYHPVIXUFYZLPGX-UHFFFAOYSA-O
XLogP-0.32
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate 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 methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate (CID 8754696) is methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate is CCc1nn2c(=O)cc(C[NH+]3CCC(C(=O)OC)CC3)nc2s1.
What is the InChIKey of methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YHPVIXUFYZLPGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S/c1-3-12-17-19-13(20)8-11(16-15(19)23-12)9-18-6-4-10(5-7-18)14(21)22-2/h8,10H,3-7,9H2,1-2H3/p+1.
What are the key properties of methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 337.43 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).