N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide

C23H24N4O3 — CID 24791094

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(OCc2cc(C(=O)N(C)CCc3nc4ccccc4[nH]3)no2)cc1C
InChIInChI=1S/C23H24N4O3/c1-15-8-9-17(12-16(15)2)29-14-18-13-21(26-30-18)23(28)27(3)11-10-22-24-19-6-4-5-7-20(19)25-22/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25)
InChIKeyKURDSZWRUWURMA-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 24791094) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID24791094
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(OCc2cc(C(=O)N(C)CCc3nc4ccccc4[nH]3)no2)cc1C
InChIInChI=1S/C23H24N4O3/c1-15-8-9-17(12-16(15)2)29-14-18-13-21(26-30-18)23(28)27(3)11-10-22-24-19-6-4-5-7-20(19)25-22/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25)
InChIKeyKURDSZWRUWURMA-UHFFFAOYSA-N
XLogP4.06
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 24791094) is N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(OCc2cc(C(=O)N(C)CCc3nc4ccccc4[nH]3)no2)cc1C.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is KURDSZWRUWURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-8-9-17(12-16(15)2)29-14-18-13-21(26-30-18)23(28)27(3)11-10-22-24-19-6-4-5-7-20(19)25-22/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24791094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).