N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

C29H28N6O5S2 — CID 5064388

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 5064388) has the molecular formula C29H28N6O5S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 5064388
• Molecular Formula: C29H28N6O5S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.16
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C29H28N6O5S2/c1-38-19-10-8-18(9-11-19)14-26(36)30-16-25-33-34-29(35(25)22-15-20(39-2)12-13-23(22)40-3)41-17-27(37)32-28-31-21-6-4-5-7-24(21)42-28/h4-13,15H,14,16-17H2,1-3H3,(H,30,36)(H,31,32,37)
• InChIKey: RIFLUFGKGIRDRR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 5064388) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2cc(OC)ccc2OC)cc1.

What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is RIFLUFGKGIRDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5S2/c1-38-19-10-8-18(9-11-19)14-26(36)30-16-25-33-34-29(35(25)22-15-20(39-2)12-13-23(22)40-3)41-17-27(37)32-28-31-21-6-4-5-7-24(21)42-28/h4-13,15H,14,16-17H2,1-3H3,(H,30,36)(H,31,32,37).

What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide?

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 604.71 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).