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

C27H23FN6O3S2 — CID 5169787

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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 5169787) has the molecular formula C27H23FN6O3S2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 5169787
• Molecular Formula: C27H23FN6O3S2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.13
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H23FN6O3S2/c1-37-20-12-6-17(7-13-20)14-24(35)29-15-23-32-33-27(34(23)19-10-8-18(28)9-11-19)38-16-25(36)31-26-30-21-4-2-3-5-22(21)39-26/h2-13H,14-16H2,1H3,(H,29,35)(H,30,31,36)
• InChIKey: NLLOONHUDUMRDI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide (CID 5169787) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(F)cc2)cc1.

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

The InChIKey is NLLOONHUDUMRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3S2/c1-37-20-12-6-17(7-13-20)14-24(35)29-15-23-32-33-27(34(23)19-10-8-18(28)9-11-19)38-16-25(36)31-26-30-21-4-2-3-5-22(21)39-26/h2-13H,14-16H2,1H3,(H,29,35)(H,30,31,36).

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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 562.65 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5169787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).