3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide

C26H25N5O3 — CID 10226185

IUPAC3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKeyIEOZVBDPTHRYGK-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.17
Rot. Bonds6

About 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide

3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide (PubChem CID 10226185) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
PubChem CID10226185
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32)
InChIKeyIEOZVBDPTHRYGK-UHFFFAOYSA-N
XLogP5.17
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

IRAK-1/4 inhibitor
CID 11983295
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
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Takinib
CID 37750349
N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide
CID 3572750
N-(1-methylbenzimidazol-2-yl)benzamide
CID 780674
N-(1-ethylbenzimidazol-2-yl)benzamide
CID 872071
Benzamide, N-1H-benzimidazol-2-yl-4-nitro-
CID 3761604
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-nitrobenzamide
CID 682223
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 719776
N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 10184123
N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
CID 10278151
4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzimidazol-2-yl}hydroquinolin-2-one
CID 135674144

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide (CID 10226185) is 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide?
The InChIKey is IEOZVBDPTHRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c32-25(20-8-7-11-22(17-20)31(33)34)28-26-27-23-16-19(18-29-14-5-2-6-15-29)12-13-24(23)30(26)21-9-3-1-4-10-21/h1,3-4,7-13,16-17H,2,5-6,14-15,18H2,(H,27,28,32).
What are the key properties of 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide?
3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 10226185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).