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

C14H18N3O3S+ — CID 8741653

IUPACmethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C14H17N3O3S/c1-20-13(19)10-2-4-16(5-3-10)9-11-8-12(18)17-6-7-21-14(17)15-11/h6-8,10H,2-5,9H2,1H3/p+1
InChIKeyPHDZDRNWQQDPJE-UHFFFAOYSA-O
MW308.38 g/mol
LogP-0.28
Rot. Bonds3

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

methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8741653) has the molecular formula C14H18N3O3S+ and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID8741653
Molecular FormulaC14H18N3O3S+
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Namemethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C14H17N3O3S/c1-20-13(19)10-2-4-16(5-3-10)9-11-8-12(18)17-6-7-21-14(17)15-11/h6-8,10H,2-5,9H2,1H3/p+1
InChIKeyPHDZDRNWQQDPJE-UHFFFAOYSA-O
XLogP-0.28
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate (CID 8741653) is methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is PHDZDRNWQQDPJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3S/c1-20-13(19)10-2-4-16(5-3-10)9-11-8-12(18)17-6-7-21-14(17)15-11/h6-8,10H,2-5,9H2,1H3/p+1.
What are the key properties of methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).