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

C26H26Cl2N6O2S2 — CID 126364731

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

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126364731) has the molecular formula C26H26Cl2N6O2S2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126364731
• Molecular Formula: C26H26Cl2N6O2S2
• Molecular Weight: 589.57 g/mol
• Exact Mass: 588.09
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C26H26Cl2N6O2S2/c1-4-34-23(22(15(2)3)31-24(36)17-10-11-18(27)19(28)12-17)32-33-26(34)38-14-21(35)30-25-29-20(13-37-25)16-8-6-5-7-9-16/h5-13,15,22H,4,14H2,1-3H3,(H,31,36)(H,29,30,35)/t22-/m0/s1
• InChIKey: NAMSRIDPDMNKPJ-QFIPXVFZSA-N
• XLogP: 6.59
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126364731) is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

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

The InChIKey is NAMSRIDPDMNKPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2S2/c1-4-34-23(22(15(2)3)31-24(36)17-10-11-18(27)19(28)12-17)32-33-26(34)38-14-21(35)30-25-29-20(13-37-25)16-8-6-5-7-9-16/h5-13,15,22H,4,14H2,1-3H3,(H,31,36)(H,29,30,35)/t22-/m0/s1.

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

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 589.57 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126364731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).