N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide

C26H29BrClN5O2S — CID 124559369

About N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (PubChem CID 124559369) has the molecular formula C26H29BrClN5O2S and a molecular weight of 590.98 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• PubChem CID: 124559369
• Molecular Formula: C26H29BrClN5O2S
• Molecular Weight: 590.98 g/mol
• Exact Mass: 589.09
• IUPAC Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C26H29BrClN5O2S/c1-6-11-33-24(23(15(2)3)30-25(35)18-9-7-8-10-20(18)28)31-32-26(33)36-14-22(34)29-21-13-17(5)16(4)12-19(21)27/h6-10,12-13,15,23H,1,11,14H2,2-5H3,(H,29,34)(H,30,35)/t23-/m0/s1
• InChIKey: MMUBXJUSXQYLTB-QHCPKHFHSA-N
• XLogP: 6.35
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (CID 124559369) is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

The InChIKey is MMUBXJUSXQYLTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29BrClN5O2S/c1-6-11-33-24(23(15(2)3)30-25(35)18-9-7-8-10-20(18)28)31-32-26(33)36-14-22(34)29-21-13-17(5)16(4)12-19(21)27/h6-10,12-13,15,23H,1,11,14H2,2-5H3,(H,29,34)(H,30,35)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide has a molecular weight of 590.98 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 124559369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).