N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide

C19H19ClFN3OS — CID 2089727

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCSCC[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19ClFN3OS/c1-26-10-9-17(19-23-15-7-2-3-8-16(15)24-19)22-18(25)11-12-13(20)5-4-6-14(12)21/h2-8,17H,9-11H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1
InChIKeyJXVHUSAUMWPYQR-QGZVFWFLSA-N
MW391.90 g/mol
LogP4.51
Rot. Bonds7

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 2089727) has the molecular formula C19H19ClFN3OS and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID2089727
Molecular FormulaC19H19ClFN3OS
Molecular Weight391.90 g/mol
Exact Mass391.09
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESCSCC[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H19ClFN3OS/c1-26-10-9-17(19-23-15-7-2-3-8-16(15)24-19)22-18(25)11-12-13(20)5-4-6-14(12)21/h2-8,17H,9-11H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1
InChIKeyJXVHUSAUMWPYQR-QGZVFWFLSA-N
XLogP4.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
CID 5160385
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41248748
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
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
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide
CID 2531941

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide (CID 2089727) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide is CSCC[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is JXVHUSAUMWPYQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19ClFN3OS/c1-26-10-9-17(19-23-15-7-2-3-8-16(15)24-19)22-18(25)11-12-13(20)5-4-6-14(12)21/h2-8,17H,9-11H2,1H3,(H,22,25)(H,23,24)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 391.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 2089727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).