3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide

C23H25N5O5 — CID 10310512

IUPAC3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide
SMILESCN(C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccccn3)oc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C23H25N5O5/c1-27(2)15-8-6-14(7-9-15)22(29)26-20-17-13-16(28(31)32)10-11-18(17)33-21(20)23(30)25-19-5-3-4-12-24-19/h3-5,10-15H,6-9H2,1-2H3,(H,26,29)(H,24,25,30)
InChIKeyYOHACNIIIUYDSD-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.05
Rot. Bonds6

About 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide

3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide (PubChem CID 10310512) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide
PubChem CID10310512
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide
SMILESCN(C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccccn3)oc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C23H25N5O5/c1-27(2)15-8-6-14(7-9-15)22(29)26-20-17-13-16(28(31)32)10-11-18(17)33-21(20)23(30)25-19-5-3-4-12-24-19/h3-5,10-15H,6-9H2,1-2H3,(H,26,29)(H,24,25,30)
InChIKeyYOHACNIIIUYDSD-UHFFFAOYSA-N
XLogP4.05
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.05
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'}

Analyze 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-N-(4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 10238043
3-(cyclopentanecarbonylamino)-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 7160097
3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 23062669
(5-chloro-2-pyridinyl) 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxylate
CID 70925292
tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
CID 159683395
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
6-nitro-4-oxo-N-pyridin-2-yl-1H-cinnoline-3-carboxamide
CID 21241436
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
N-(5-chloro-2-pyridinyl)-5-[(2-hydroxyacetyl)amino]-3-[[4-(methylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 142811992
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide (CID 10310512) is 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide is CN(C)C1CCC(C(=O)Nc2c(C(=O)Nc3ccccn3)oc3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide?
The InChIKey is YOHACNIIIUYDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-27(2)15-8-6-14(7-9-15)22(29)26-20-17-13-16(28(31)32)10-11-18(17)33-21(20)23(30)25-19-5-3-4-12-24-19/h3-5,10-15H,6-9H2,1-2H3,(H,26,29)(H,24,25,30).
What are the key properties of 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide?
3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-nitro-N-pyridin-2-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10310512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).