2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide

C20H19N5O3 — CID 71826971

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide (PubChem CID 71826971) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
• PubChem CID: 71826971
• Molecular Formula: C20H19N5O3
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.15
• IUPAC Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
• SMILES: Cn1c(CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21
• InChI: InChI=1S/C20H19N5O3/c1-25-16-9-5-4-8-14(16)22-17(25)11-21-18(26)10-15-20(28)23-13-7-3-2-6-12(13)19(27)24-15/h2-9,15H,10-11H2,1H3,(H,21,26)(H,23,28)(H,24,27)/t15-/m0/s1
• InChIKey: GGCIXAMZDTYCLS-HNNXBMFYSA-N
• XLogP: 1.33
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide (CID 71826971) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide is Cn1c(CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21.

What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?

The InChIKey is GGCIXAMZDTYCLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-25-16-9-5-4-8-14(16)22-17(25)11-21-18(26)10-15-20(28)23-13-7-3-2-6-12(13)19(27)24-15/h2-9,15H,10-11H2,1H3,(H,21,26)(H,23,28)(H,24,27)/t15-/m0/s1.

What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide?

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide has a molecular weight of 377.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 71826971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).