N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

C15H21N5O3S — CID 3242901

IUPACN-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C15H21N5O3S/c1-10-8-12(21)20-14(17-10)24-15(18-20)19-6-3-4-11(9-19)13(22)16-5-7-23-2/h8,11H,3-7,9H2,1-2H3,(H,16,22)
InChIKeyLJJKIHVLLJCFRC-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.44
Rot. Bonds5

About N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3242901) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID3242901
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameN-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C15H21N5O3S/c1-10-8-12(21)20-14(17-10)24-15(18-20)19-6-3-4-11(9-19)13(22)16-5-7-23-2/h8,11H,3-7,9H2,1-2H3,(H,16,22)
InChIKeyLJJKIHVLLJCFRC-UHFFFAOYSA-N
XLogP0.44
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3242901) is N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is COCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is LJJKIHVLLJCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-10-8-12(21)20-14(17-10)24-15(18-20)19-6-3-4-11(9-19)13(22)16-5-7-23-2/h8,11H,3-7,9H2,1-2H3,(H,16,22).
What are the key properties of N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3242901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).