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

C21H32N6O2S — CID 20893383

IUPAC1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4)CC3)sc2n1
InChIInChI=1S/C21H32N6O2S/c1-2-6-17-15-18(28)27-20(23-17)30-21(24-27)26-13-7-16(8-14-26)19(29)22-9-5-12-25-10-3-4-11-25/h15-16H,2-14H2,1H3,(H,22,29)
InChIKeyILIORXMAIFUFFB-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.92
Rot. Bonds8

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

1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 20893383) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID20893383
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4)CC3)sc2n1
InChIInChI=1S/C21H32N6O2S/c1-2-6-17-15-18(28)27-20(23-17)30-21(24-27)26-13-7-16(8-14-26)19(29)22-9-5-12-25-10-3-4-11-25/h15-16H,2-14H2,1H3,(H,22,29)
InChIKeyILIORXMAIFUFFB-UHFFFAOYSA-N
XLogP1.92
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.92
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 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 20893383) is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4)CC3)sc2n1.
What is the InChIKey of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is ILIORXMAIFUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-2-6-17-15-18(28)27-20(23-17)30-21(24-27)26-13-7-16(8-14-26)19(29)22-9-5-12-25-10-3-4-11-25/h15-16H,2-14H2,1H3,(H,22,29).
What are the key properties of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20893383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).