2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

C22H22ClFN4O5S — CID 3248022

About 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (PubChem CID 3248022) has the molecular formula C22H22ClFN4O5S and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
• PubChem CID: 3248022
• Molecular Formula: C22H22ClFN4O5S
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.10
• IUPAC Name: 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
• SMILES: COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1OC
• InChI: InChI=1S/C22H22ClFN4O5S/c1-31-16-7-6-13(10-17(16)32-2)8-9-25-18(29)12-34-22-28-27-19(33-22)11-26-21(30)20-14(23)4-3-5-15(20)24/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: LQJXMSFLHDRYHP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (CID 3248022) is 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1OC.

What is the InChIKey of 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?

The InChIKey is LQJXMSFLHDRYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S/c1-31-16-7-6-13(10-17(16)32-2)8-9-25-18(29)12-34-22-28-27-19(33-22)11-26-21(30)20-14(23)4-3-5-15(20)24/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,29)(H,26,30).

What are the key properties of 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?

2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide has a molecular weight of 508.96 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 3248022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).