N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C28H26N6O2S3 — CID 71662396

About N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 71662396) has the molecular formula C28H26N6O2S3 and a molecular weight of 574.76 g/mol. Its IUPAC name is N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 71662396
• Molecular Formula: C28H26N6O2S3
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)nnc1-c1ccccc1
• InChI: InChI=1S/C28H26N6O2S3/c1-2-34-26(20-11-7-4-8-12-20)32-33-27(34)37-18-25(36)30-21-13-14-22-23(15-21)39-28(31-22)38-17-24(35)29-16-19-9-5-3-6-10-19/h3-15H,2,16-18H2,1H3,(H,29,35)(H,30,36)
• InChIKey: XRJQUYIPRARUFG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 71662396) is N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)nnc1-c1ccccc1.

What is the InChIKey of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is XRJQUYIPRARUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S3/c1-2-34-26(20-11-7-4-8-12-20)32-33-27(34)37-18-25(36)30-21-13-14-22-23(15-21)39-28(31-22)38-17-24(35)29-16-19-9-5-3-6-10-19/h3-15H,2,16-18H2,1H3,(H,29,35)(H,30,36).

What are the key properties of N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 574.76 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 71662396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).