N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide

C23H21N5O3 — CID 42170101

IUPACN-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc4nc(C)[nH]c4c2)O3)nn1
InChIInChI=1S/C23H21N5O3/c1-13-25-19-5-3-15(11-20(19)26-13)23(29)24-12-17-10-16-9-14(4-7-21(16)31-17)18-6-8-22(30-2)28-27-18/h3-9,11,17H,10,12H2,1-2H3,(H,24,29)(H,25,26)/t17-/m1/s1
InChIKeyBKTKSQFWSGIRJW-QGZVFWFLSA-N
MW415.45 g/mol
LogP3.07
Rot. Bonds5

About N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide

N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 42170101) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide
PubChem CID42170101
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC NameN-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc4nc(C)[nH]c4c2)O3)nn1
InChIInChI=1S/C23H21N5O3/c1-13-25-19-5-3-15(11-20(19)26-13)23(29)24-12-17-10-16-9-14(4-7-21(16)31-17)18-6-8-22(30-2)28-27-18/h3-9,11,17H,10,12H2,1-2H3,(H,24,29)(H,25,26)/t17-/m1/s1
InChIKeyBKTKSQFWSGIRJW-QGZVFWFLSA-N
XLogP3.07
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 45166687
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 56854792
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
2-methyl-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 126919987
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 45200400
(2R)-N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide
CID 31018930
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 92758303
3,4-dimethoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92767700
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 47026492

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide (CID 42170101) is N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide is COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc4nc(C)[nH]c4c2)O3)nn1.
What is the InChIKey of N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is BKTKSQFWSGIRJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13-25-19-5-3-15(11-20(19)26-13)23(29)24-12-17-10-16-9-14(4-7-21(16)31-17)18-6-8-22(30-2)28-27-18/h3-9,11,17H,10,12H2,1-2H3,(H,24,29)(H,25,26)/t17-/m1/s1.
What are the key properties of N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide?
N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 42170101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).