4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C26H21N5O4S — CID 135710112

About 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 135710112) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
• PubChem CID: 135710112
• Molecular Formula: C26H21N5O4S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
• SMILES: COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
• InChI: InChI=1S/C26H21N5O4S/c1-34-22-9-5-4-8-21(22)29-24(33)16-10-12-17(13-11-16)28-23(32)15-36-26-31-30-25(35-26)19-14-27-20-7-3-2-6-18(19)20/h2-14,27H,15H2,1H3,(H,28,32)(H,29,33)
• InChIKey: TURPTSSMAIITNQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The IUPAC name of 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 135710112) is 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

What is the SMILES notation for 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The canonical SMILES for 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1.

What is the InChIKey of 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The InChIKey is TURPTSSMAIITNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-34-22-9-5-4-8-21(22)29-24(33)16-10-12-17(13-11-16)28-23(32)15-36-26-31-30-25(35-26)19-14-27-20-7-3-2-6-18(19)20/h2-14,27H,15H2,1H3,(H,28,32)(H,29,33).

What are the key properties of 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 499.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 135710112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).