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

C15H21N4O3S+ — CID 9444836

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

ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 9444836) has the molecular formula C15H21N4O3S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 9444836
• Molecular Formula: C15H21N4O3S+
• Molecular Weight: 337.43 g/mol
• Exact Mass: 337.13
• IUPAC Name: ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](Cc2nn3c(=O)cc(C)nc3s2)C1
• InChI: InChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3/p+1/t11-/m0/s1
• InChIKey: NDJITMSXDVXMBL-NSHDSACASA-O
• XLogP: -0.18
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.43
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate (CID 9444836) is ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2nn3c(=O)cc(C)nc3s2)C1.

What is the InChIKey of ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

The InChIKey is NDJITMSXDVXMBL-NSHDSACASA-O. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3/p+1/t11-/m0/s1.

What are the key properties of ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate?

ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 337.43 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).