N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide

C20H19N5O2S — CID 53046229

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccs1)c1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C20H19N5O2S/c1-13-17(11-15-7-4-3-5-8-15)18(27)25-19(21-13)22-20(23-25)24(14(2)26)12-16-9-6-10-28-16/h3-10H,11-12H2,1-2H3,(H,21,22,23)
InChIKeyPMIMUOXUOHMIGM-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.93
Rot. Bonds5

About N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 53046229) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID53046229
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccs1)c1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C20H19N5O2S/c1-13-17(11-15-7-4-3-5-8-15)18(27)25-19(21-13)22-20(23-25)24(14(2)26)12-16-9-6-10-28-16/h3-10H,11-12H2,1-2H3,(H,21,22,23)
InChIKeyPMIMUOXUOHMIGM-UHFFFAOYSA-N
XLogP2.93
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 53046229) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide is CC(=O)N(Cc1cccs1)c1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is PMIMUOXUOHMIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-17(11-15-7-4-3-5-8-15)18(27)25-19(21-13)22-20(23-25)24(14(2)26)12-16-9-6-10-28-16/h3-10H,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 53046229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).