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

C22H21N5O3 — CID 19158392

IUPACN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)nc1
InChIInChI=1S/C22H21N5O3/c1-13-6-7-18(24-12-13)25-22(29)20-14(2)19-16(4-3-5-17(19)30-20)26-27-21(28)15-8-10-23-11-9-15/h6-12H,3-5H2,1-2H3,(H,27,28)(H,24,25,29)/b26-16+
InChIKeyBOEJMERNCWEWJN-WGOQTCKBSA-N
MW403.44 g/mol
LogP3.41
Rot. Bonds4

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

N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 19158392) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID19158392
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)nc1
InChIInChI=1S/C22H21N5O3/c1-13-6-7-18(24-12-13)25-22(29)20-14(2)19-16(4-3-5-17(19)30-20)26-27-21(28)15-8-10-23-11-9-15/h6-12H,3-5H2,1-2H3,(H,27,28)(H,24,25,29)/b26-16+
InChIKeyBOEJMERNCWEWJN-WGOQTCKBSA-N
XLogP3.41
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155368
(4E)-3-methyl-N-(5-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156544
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552
(4E)-4-(carbamothioylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162251
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157384
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162923
N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158275
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
N-[(E)-[3-methyl-2-[(4-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158507
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (CID 19158392) is N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccncc2)CCC3)nc1.
What is the InChIKey of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is BOEJMERNCWEWJN-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-6-7-18(24-12-13)25-22(29)20-14(2)19-16(4-3-5-17(19)30-20)26-27-21(28)15-8-10-23-11-9-15/h6-12H,3-5H2,1-2H3,(H,27,28)(H,24,25,29)/b26-16+.
What are the key properties of N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 19158392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).