N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

C20H22FN3O2S — CID 46560894

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1F
InChIInChI=1S/C20H22FN3O2S/c1-26-18-8-7-13(11-14(18)21)12-19(25)22-17(9-10-27-2)20-23-15-5-3-4-6-16(15)24-20/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQFIYRDWVYNNBTM-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.86
Rot. Bonds8

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

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 46560894) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID46560894
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1F
InChIInChI=1S/C20H22FN3O2S/c1-26-18-8-7-13(11-14(18)21)12-19(25)22-17(9-10-27-2)20-23-15-5-3-4-6-16(15)24-20/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQFIYRDWVYNNBTM-UHFFFAOYSA-N
XLogP3.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51425636
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 42916315
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
CID 94140155
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
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (CID 46560894) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)cc1F.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is QFIYRDWVYNNBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-26-18-8-7-13(11-14(18)21)12-19(25)22-17(9-10-27-2)20-23-15-5-3-4-6-16(15)24-20/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 387.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 46560894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).