4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide

C24H22N6O4S — CID 60562971

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc4nc(-c5cccs5)[nH]c4c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22N6O4S/c1-15(31)28-8-10-29(11-9-28)20-7-4-16(13-21(20)30(33)34)24(32)25-17-5-6-18-19(14-17)27-23(26-18)22-3-2-12-35-22/h2-7,12-14H,8-11H2,1H3,(H,25,32)(H,26,27)
InChIKeyRDHITLZPJDRRLV-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.12
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide (PubChem CID 60562971) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
PubChem CID60562971
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc4nc(-c5cccs5)[nH]c4c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22N6O4S/c1-15(31)28-8-10-29(11-9-28)20-7-4-16(13-21(20)30(33)34)24(32)25-17-5-6-18-19(14-17)27-23(26-18)22-3-2-12-35-22/h2-7,12-14H,8-11H2,1H3,(H,25,32)(H,26,27)
InChIKeyRDHITLZPJDRRLV-UHFFFAOYSA-N
XLogP4.12
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
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CID 119515216
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
CID 119515215
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
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4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
CID 55713882
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 54858257
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 46700231
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide (CID 60562971) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc4nc(-c5cccs5)[nH]c4c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide?
The InChIKey is RDHITLZPJDRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-15(31)28-8-10-29(11-9-28)20-7-4-16(13-21(20)30(33)34)24(32)25-17-5-6-18-19(14-17)27-23(26-18)22-3-2-12-35-22/h2-7,12-14H,8-11H2,1H3,(H,25,32)(H,26,27).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide has a molecular weight of 490.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)benzamide is sourced from PubChem (CID 60562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).