2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H22Cl2N6O2S2 — CID 2944806

About 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2944806) has the molecular formula C24H22Cl2N6O2S2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 2944806
• Molecular Formula: C24H22Cl2N6O2S2
• Molecular Weight: 561.52 g/mol
• Exact Mass: 560.06
• IUPAC Name: 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1C(C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H22Cl2N6O2S2/c1-3-32-21(14(2)27-22(34)17-10-9-16(25)11-18(17)26)30-31-24(32)36-13-20(33)29-23-28-19(12-35-23)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,27,34)(H,28,29,33)
• InChIKey: QHPOCZKMVYRGBO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2944806) is 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1C(C)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is QHPOCZKMVYRGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2S2/c1-3-32-21(14(2)27-22(34)17-10-9-16(25)11-18(17)26)30-31-24(32)36-13-20(33)29-23-28-19(12-35-23)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,27,34)(H,28,29,33).

What are the key properties of 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 561.52 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2944806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).