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

C21H30N6O3S — CID 20893344

IUPAC1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)sc2n1
InChIInChI=1S/C21H30N6O3S/c1-2-5-16-14-18(29)27-20(23-16)31-21(24-27)26-12-7-15(8-13-26)19(30)22-9-4-11-25-10-3-6-17(25)28/h14-15H,2-13H2,1H3,(H,22,30)
InChIKeyGOEASQUQJIHOOD-UHFFFAOYSA-N
MW446.58 g/mol
LogP1.45
Rot. Bonds8

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

1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 20893344) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID20893344
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)sc2n1
InChIInChI=1S/C21H30N6O3S/c1-2-5-16-14-18(29)27-20(23-16)31-21(24-27)26-12-7-15(8-13-26)19(30)22-9-4-11-25-10-3-6-17(25)28/h14-15H,2-13H2,1H3,(H,22,30)
InChIKeyGOEASQUQJIHOOD-UHFFFAOYSA-N
XLogP1.45
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.45
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-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (CID 20893344) is 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]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-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCCC4=O)CC3)sc2n1.
What is the InChIKey of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is GOEASQUQJIHOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-2-5-16-14-18(29)27-20(23-16)31-21(24-27)26-12-7-15(8-13-26)19(30)22-9-4-11-25-10-3-6-17(25)28/h14-15H,2-13H2,1H3,(H,22,30).
What are the key properties of 1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.45, 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-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20893344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).