1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea

C27H33N5O3S — CID 70125394

About 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea (PubChem CID 70125394) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea
• PubChem CID: 70125394
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea
• SMILES: CC1=NC(NC(=O)Nc2sccc2C)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21
• InChI: InChI=1S/C27H33N5O3S/c1-16-5-4-6-21-18(3)28-24(29-27(35)30-25-17(2)11-12-36-25)26(34)32(23(16)21)15-22(33)31-13-19-7-8-20(14-31)10-9-19/h4-6,11-12,19-20,24H,7-10,13-15H2,1-3H3,(H2,29,30,35)
• InChIKey: OZNXLBUXPMWICQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea?

The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea (CID 70125394) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea.

What is the SMILES notation for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea?

The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea is CC1=NC(NC(=O)Nc2sccc2C)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(C)cccc21.

What is the InChIKey of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea?

The InChIKey is OZNXLBUXPMWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-16-5-4-6-21-18(3)28-24(29-27(35)30-25-17(2)11-12-36-25)26(34)32(23(16)21)15-22(33)31-13-19-7-8-20(14-31)10-9-19/h4-6,11-12,19-20,24H,7-10,13-15H2,1-3H3,(H2,29,30,35).

What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea?

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea has a molecular weight of 507.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylthiophen-2-yl)urea is sourced from PubChem (CID 70125394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).