5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

C20H18BrN3O2 — CID 96504482

IUPAC5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2nc3ccccc3n2C)oc2ccc(Br)cc12
InChIInChI=1S/C20H18BrN3O2/c1-11-14-10-13(21)8-9-17(14)26-18(11)20(25)22-12(2)19-23-15-6-4-5-7-16(15)24(19)3/h4-10,12H,1-3H3,(H,22,25)/t12-/m0/s1
InChIKeyDOCUTAYAPQFESF-LBPRGKRZSA-N
MW412.29 g/mol
LogP4.88
Rot. Bonds3

About 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 96504482) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID96504482
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2nc3ccccc3n2C)oc2ccc(Br)cc12
InChIInChI=1S/C20H18BrN3O2/c1-11-14-10-13(21)8-9-17(14)26-18(11)20(25)22-12(2)19-23-15-6-4-5-7-16(15)24(19)3/h4-10,12H,1-3H3,(H,22,25)/t12-/m0/s1
InChIKeyDOCUTAYAPQFESF-LBPRGKRZSA-N
XLogP4.88
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
CID 25490154
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 79246940
2,4-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 16967777
2-acetyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 124608305
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
N-[1-(1-methylbenzimidazol-2-yl)ethyl]pyridine-2-carboxamide
CID 16966659
4-fluoro-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 751122
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
4-bromo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43194560
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
5-bromo-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 17420094

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide (CID 96504482) is 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@@H](C)c2nc3ccccc3n2C)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is DOCUTAYAPQFESF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-11-14-10-13(21)8-9-17(14)26-18(11)20(25)22-12(2)19-23-15-6-4-5-7-16(15)24(19)3/h4-10,12H,1-3H3,(H,22,25)/t12-/m0/s1.
What are the key properties of 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 96504482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).