N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

C25H28BrN5O4S — CID 4307535

About N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide

N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4307535) has the molecular formula C25H28BrN5O4S and a molecular weight of 574.50 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4307535
• Molecular Formula: C25H28BrN5O4S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.10
• IUPAC Name: N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1c(Br)ccc(NC(=O)CSc2nnc(C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c1C
• InChI: InChI=1S/C25H28BrN5O4S/c1-13(2)22(28-24(33)16-6-9-19-20(10-16)35-12-34-19)23-29-30-25(31(23)5)36-11-21(32)27-18-8-7-17(26)14(3)15(18)4/h6-10,13,22H,11-12H2,1-5H3,(H,27,32)(H,28,33)
• InChIKey: PUVIFOIYRICWEV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide (CID 4307535) is N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is Cc1c(Br)ccc(NC(=O)CSc2nnc(C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c1C.

What is the InChIKey of N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is PUVIFOIYRICWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O4S/c1-13(2)22(28-24(33)16-6-9-19-20(10-16)35-12-34-19)23-29-30-25(31(23)5)36-11-21(32)27-18-8-7-17(26)14(3)15(18)4/h6-10,13,22H,11-12H2,1-5H3,(H,27,32)(H,28,33).

What are the key properties of N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide?

N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4307535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).