N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide

C19H20BrN3O2S — CID 2480534

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3O2S/c1-26-11-10-17(19-22-15-4-2-3-5-16(15)23-19)21-18(24)12-25-14-8-6-13(20)7-9-14/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyJEGKPSOFYKUOQW-QGZVFWFLSA-N
MW434.36 g/mol
LogP4.31
Rot. Bonds8

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide (PubChem CID 2480534) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
PubChem CID2480534
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3O2S/c1-26-11-10-17(19-22-15-4-2-3-5-16(15)23-19)21-18(24)12-25-14-8-6-13(20)7-9-14/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyJEGKPSOFYKUOQW-QGZVFWFLSA-N
XLogP4.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2673867
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide (CID 2480534) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide is CSCC[C@@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is JEGKPSOFYKUOQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-26-11-10-17(19-22-15-4-2-3-5-16(15)23-19)21-18(24)12-25-14-8-6-13(20)7-9-14/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 434.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 2480534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).