2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide

C21H20FN5O3 — CID 55965099

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)C(=O)C1=O
InChIInChI=1S/C21H20FN5O3/c1-2-26-9-10-27(21(30)20(26)29)12-18(28)23-15-7-8-16-17(11-15)25-19(24-16)13-3-5-14(22)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,23,28)(H,24,25)
InChIKeyCZCHPGYHVJRZFB-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.00
Rot. Bonds5

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide (PubChem CID 55965099) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
PubChem CID55965099
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)C(=O)C1=O
InChIInChI=1S/C21H20FN5O3/c1-2-26-9-10-27(21(30)20(26)29)12-18(28)23-15-7-8-16-17(11-15)25-19(24-16)13-3-5-14(22)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,23,28)(H,24,25)
InChIKeyCZCHPGYHVJRZFB-UHFFFAOYSA-N
XLogP2.00
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylpiperazin-1-yl)-N-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]acetamide
CID 56673048
2-(2,4-dioxopyrimidin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
CID 55964966
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-phenoxyacetamide
CID 55726124
2-(2-amino-4-hydroxycyclobutyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
CID 166322510
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
CID 60516536
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-4-methoxypiperidine-4-carboxamide
CID 119854454
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-thiomorpholin-3-ylacetamide
CID 119941337
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935054
N-[2-(2,5-difluorophenyl)-3H-benzimidazol-5-yl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55933918

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide (CID 55965099) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide is CCN1CCN(CC(=O)Nc2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)C(=O)C1=O.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide?
The InChIKey is CZCHPGYHVJRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-2-26-9-10-27(21(30)20(26)29)12-18(28)23-15-7-8-16-17(11-15)25-19(24-16)13-3-5-14(22)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide has a molecular weight of 409.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 55965099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).