2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide

C19H30N6O2S — CID 20893246

IUPAC2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCC3)sc2n1
InChIInChI=1S/C19H30N6O2S/c1-3-8-15-13-17(27)25-18(21-15)28-19(22-25)23(2)14-16(26)20-9-7-12-24-10-5-4-6-11-24/h13H,3-12,14H2,1-2H3,(H,20,26)
InChIKeyAKCOTPSTZWUSNG-UHFFFAOYSA-N
MW406.56 g/mol
LogP1.53
Rot. Bonds9

About 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide

2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide (PubChem CID 20893246) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide
PubChem CID20893246
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Name2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCC3)sc2n1
InChIInChI=1S/C19H30N6O2S/c1-3-8-15-13-17(27)25-18(21-15)28-19(22-25)23(2)14-16(26)20-9-7-12-24-10-5-4-6-11-24/h13H,3-12,14H2,1-2H3,(H,20,26)
InChIKeyAKCOTPSTZWUSNG-UHFFFAOYSA-N
XLogP1.53
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.53
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 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide (CID 20893246) is 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide is CCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCC3)sc2n1.
What is the InChIKey of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide?
The InChIKey is AKCOTPSTZWUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S/c1-3-8-15-13-17(27)25-18(21-15)28-19(22-25)23(2)14-16(26)20-9-7-12-24-10-5-4-6-11-24/h13H,3-12,14H2,1-2H3,(H,20,26).
What are the key properties of 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide?
2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide has a molecular weight of 406.56 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-piperidin-1-ylpropyl)acetamide is sourced from PubChem (CID 20893246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).