2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

C21H23ClFN3O2S — CID 36610115

IUPAC2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCOCCn1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O2S/c1-14(15-4-7-17(23)8-5-15)25(2)20(27)13-29-21-24-18-12-16(22)6-9-19(18)26(21)10-11-28-3/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNJLHRSTXCZUOEC-CQSZACIVSA-N
MW435.95 g/mol
LogP4.79
Rot. Bonds8

About 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 36610115) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID36610115
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCOCCn1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O2S/c1-14(15-4-7-17(23)8-5-15)25(2)20(27)13-29-21-24-18-12-16(22)6-9-19(18)26(21)10-11-28-3/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNJLHRSTXCZUOEC-CQSZACIVSA-N
XLogP4.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 46672821
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573923
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 24573917
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51174297
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 35103129
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 24573901
N-benzhydryl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 42966797
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(2-methylmorpholin-4-yl)ethanone
CID 51293358
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 46806440
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 36610115) is 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is COCCn1c(SCC(=O)N(C)[C@H](C)c2ccc(F)cc2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is NJLHRSTXCZUOEC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-14(15-4-7-17(23)8-5-15)25(2)20(27)13-29-21-24-18-12-16(22)6-9-19(18)26(21)10-11-28-3/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 435.95 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 36610115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).