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

C20H32N6O2S — CID 20893247

IUPACN-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCCC3)sc2n1
InChIInChI=1S/C20H32N6O2S/c1-3-9-16-14-18(28)26-19(22-16)29-20(23-26)24(2)15-17(27)21-10-8-13-25-11-6-4-5-7-12-25/h14H,3-13,15H2,1-2H3,(H,21,27)
InChIKeyBYWRUFGVRHMITR-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.92
Rot. Bonds9

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

N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 20893247) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID20893247
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCCC3)sc2n1
InChIInChI=1S/C20H32N6O2S/c1-3-9-16-14-18(28)26-19(22-16)29-20(23-26)24(2)15-17(27)21-10-8-13-25-11-6-4-5-7-12-25/h14H,3-13,15H2,1-2H3,(H,21,27)
InChIKeyBYWRUFGVRHMITR-UHFFFAOYSA-N
XLogP1.92
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
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 N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (CID 20893247) is N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is CCCc1cc(=O)n2nc(N(C)CC(=O)NCCCN3CCCCCC3)sc2n1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is BYWRUFGVRHMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-3-9-16-14-18(28)26-19(22-16)29-20(23-26)24(2)15-17(27)21-10-8-13-25-11-6-4-5-7-12-25/h14H,3-13,15H2,1-2H3,(H,21,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 420.58 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 20893247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).