N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C24H24N6O3S — CID 55545472

About N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 55545472) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 55545472
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)cc1NC(C)=O
• InChI: InChI=1S/C24H24N6O3S/c1-14-11-15(2)30-23(25-14)28-24(29-30)34-13-17-7-5-6-8-19(17)22(32)27-18-9-10-21(33-4)20(12-18)26-16(3)31/h5-12H,13H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: IBWJQYWYZGPCSZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 55545472) is N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is COc1ccc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)cc1NC(C)=O.

What is the InChIKey of N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is IBWJQYWYZGPCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-14-11-15(2)30-23(25-14)28-24(29-30)34-13-17-7-5-6-8-19(17)22(32)27-18-9-10-21(33-4)20(12-18)26-16(3)31/h5-12H,13H2,1-4H3,(H,26,31)(H,27,32).

What are the key properties of N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 476.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55545472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).