N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide

C23H21N5O4 — CID 19158349

IUPACN-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1c(C(=O)NNC(=O)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2
InChIInChI=1S/C23H21N5O4/c1-14-19-17(25-26-22(30)16-10-12-24-13-11-16)8-5-9-18(19)32-20(14)23(31)28-27-21(29)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,30)(H,27,29)(H,28,31)/b25-17+
InChIKeyLYHWVWKPIBQXJT-KOEQRZSOSA-N
MW431.45 g/mol
LogP2.53
Rot. Bonds4

About N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 19158349) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID19158349
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1c(C(=O)NNC(=O)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2
InChIInChI=1S/C23H21N5O4/c1-14-19-17(25-26-22(30)16-10-12-24-13-11-16)8-5-9-18(19)32-20(14)23(31)28-27-21(29)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,30)(H,27,29)(H,28,31)/b25-17+
InChIKeyLYHWVWKPIBQXJT-KOEQRZSOSA-N
XLogP2.53
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158526
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160195
(4E)-N'-benzoyl-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161539
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158310
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (CID 19158349) is N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is Cc1c(C(=O)NNC(=O)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2.
What is the InChIKey of N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is LYHWVWKPIBQXJT-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14-19-17(25-26-22(30)16-10-12-24-13-11-16)8-5-9-18(19)32-20(14)23(31)28-27-21(29)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,30)(H,27,29)(H,28,31)/b25-17+.
What are the key properties of N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 19158349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).