N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

C23H18BrN3O4S — CID 53026711

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 53026711) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
• PubChem CID: 53026711
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
• SMILES: O=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18BrN3O4S/c24-21-8-7-20(32-21)16-10-23(29)27(17-4-2-1-3-15(17)26-16)12-22(28)25-11-14-5-6-18-19(9-14)31-13-30-18/h1-9H,10-13H2,(H,25,28)
• InChIKey: JBSZCUXCROSOOX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 53026711) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is O=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The InChIKey is JBSZCUXCROSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c24-21-8-7-20(32-21)16-10-23(29)27(17-4-2-1-3-15(17)26-16)12-22(28)25-11-14-5-6-18-19(9-14)31-13-30-18/h1-9H,10-13H2,(H,25,28).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 512.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 53026711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).