N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide

C26H23N5O3S — CID 53046227

About N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 53046227) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 53046227
• Molecular Formula: C26H23N5O3S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.15
• IUPAC Name: N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
• SMILES: COc1ccccc1CN(C(=O)c1cccs1)c1nc2nc(C)c(Cc3ccccc3)c(=O)n2[nH]1
• InChI: InChI=1S/C26H23N5O3S/c1-17-20(15-18-9-4-3-5-10-18)23(32)31-25(27-17)28-26(29-31)30(24(33)22-13-8-14-35-22)16-19-11-6-7-12-21(19)34-2/h3-14H,15-16H2,1-2H3,(H,27,28,29)
• InChIKey: NXPMFUNBSGLHAW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 53046227) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide.

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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1ccccc1CN(C(=O)c1cccs1)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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?

The InChIKey is NXPMFUNBSGLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-17-20(15-18-9-4-3-5-10-18)23(32)31-25(27-17)28-26(29-31)30(24(33)22-13-8-14-35-22)16-19-11-6-7-12-21(19)34-2/h3-14H,15-16H2,1-2H3,(H,27,28,29).

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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide?

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 53046227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).