2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C21H23ClFN3O2S — CID 24573901

IUPAC2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O2S/c1-14(20(27)25(2)13-15-5-4-6-17(23)11-15)29-21-24-18-12-16(22)7-8-19(18)26(21)9-10-28-3/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyUOXCWJUUWZXIJM-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.61
Rot. Bonds8

About 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 24573901) 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-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID24573901
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCOCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClFN3O2S/c1-14(20(27)25(2)13-15-5-4-6-17(23)11-15)29-21-24-18-12-16(22)7-8-19(18)26(21)9-10-28-3/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyUOXCWJUUWZXIJM-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 24573901) is 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is COCCn1c(SC(C)C(=O)N(C)Cc2cccc(F)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is UOXCWJUUWZXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-14(20(27)25(2)13-15-5-4-6-17(23)11-15)29-21-24-18-12-16(22)7-8-19(18)26(21)9-10-28-3/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of 2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 435.95 g/mol, XLogP of 4.61, 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-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 24573901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).