2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide

C25H29Cl2N5O2S — CID 126346998

About 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide

2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126346998) has the molecular formula C25H29Cl2N5O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126346998
• Molecular Formula: C25H29Cl2N5O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C
• InChI: InChI=1S/C25H29Cl2N5O2S/c1-16(2)13-21(29-24(34)19-10-9-18(26)14-20(19)27)23-30-31-25(32(23)3)35-15-22(33)28-12-11-17-7-5-4-6-8-17/h4-10,14,16,21H,11-13,15H2,1-3H3,(H,28,33)(H,29,34)/t21-/m1/s1
• InChIKey: BOEABWZXISQJSG-OAQYLSRUSA-N
• XLogP: 5.09
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126346998) is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C.

What is the InChIKey of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

The InChIKey is BOEABWZXISQJSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2S/c1-16(2)13-21(29-24(34)19-10-9-18(26)14-20(19)27)23-30-31-25(32(23)3)35-15-22(33)28-12-11-17-7-5-4-6-8-17/h4-10,14,16,21H,11-13,15H2,1-3H3,(H,28,33)(H,29,34)/t21-/m1/s1.

What are the key properties of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 534.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126346998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).