N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C25H28BrN5O6S — CID 123602555

About N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 123602555) has the molecular formula C25H28BrN5O6S and a molecular weight of 606.50 g/mol. Its IUPAC name is N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 123602555
• Molecular Formula: C25H28BrN5O6S
• Molecular Weight: 606.50 g/mol
• Exact Mass: 605.09
• IUPAC Name: N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)C1C
• InChI: InChI=1S/C25H28BrN5O6S/c1-14(27-3)24(33)28-23-15(2)31(22(32)13-38(4,35)36)20-8-6-5-7-19(20)30(25(23)34)12-18-17-10-9-16(26)11-21(17)37-29-18/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,33)
• InChIKey: CDMOQOOUDAINKO-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.50
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 123602555) is N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)C1C.

What is the InChIKey of N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is CDMOQOOUDAINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O6S/c1-14(27-3)24(33)28-23-15(2)31(22(32)13-38(4,35)36)20-8-6-5-7-19(20)30(25(23)34)12-18-17-10-9-16(26)11-21(17)37-29-18/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,33).

What are the key properties of N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 606.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123602555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).