(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide

C21H24FN3O2S — CID 9262745

IUPAC(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C21H24FN3O2S/c1-14(16-8-10-17(22)11-9-16)23-20(26)15(2)28-21-24-18-6-4-5-7-19(18)25(21)12-13-27-3/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyVOBZKCYQJKGOON-HUUCEWRRSA-N
MW401.51 g/mol
LogP4.18
Rot. Bonds8

About (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 9262745) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
PubChem CID9262745
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C21H24FN3O2S/c1-14(16-8-10-17(22)11-9-16)23-20(26)15(2)28-21-24-18-6-4-5-7-19(18)25(21)12-13-27-3/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1
InChIKeyVOBZKCYQJKGOON-HUUCEWRRSA-N
XLogP4.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 9262748
(2S)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7043417
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 4026208
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317
N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25351950
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40829608
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
1-(2-methoxyethyl)-2-(1-pyridin-4-ylethylsulfanyl)benzimidazole
CID 60586302
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide (CID 9262745) is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide is COCCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is VOBZKCYQJKGOON-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-14(16-8-10-17(22)11-9-16)23-20(26)15(2)28-21-24-18-6-4-5-7-19(18)25(21)12-13-27-3/h4-11,14-15H,12-13H2,1-3H3,(H,23,26)/t14-,15-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide?
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 401.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 9262745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).