N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C21H21N5O3S — CID 3901778

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 3901778) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
• PubChem CID: 3901778
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
• SMILES: CSCCC(NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H21N5O3S/c1-30-11-10-17(19-23-15-8-4-5-9-16(15)24-19)22-18(27)12-26-21(29)14-7-3-2-6-13(14)20(28)25-26/h2-9,17H,10-12H2,1H3,(H,22,27)(H,23,24)(H,25,28)
• InChIKey: ZFPGSHMENJQDTP-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 112.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 3901778) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is CSCCC(NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?

The InChIKey is ZFPGSHMENJQDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-30-11-10-17(19-23-15-8-4-5-9-16(15)24-19)22-18(27)12-26-21(29)14-7-3-2-6-13(14)20(28)25-26/h2-9,17H,10-12H2,1H3,(H,22,27)(H,23,24)(H,25,28).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 3901778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).