2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

C18H16F3N3O2S — CID 4817469

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C18H16F3N3O2S/c1-3-26-10-4-6-12-14(8-10)24-18(23-12)27-9(2)17(25)22-13-7-5-11(19)15(20)16(13)21/h4-9H,3H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAIFQCKRTAXZZMZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.50
Rot. Bonds6

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 4817469) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID4817469
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C18H16F3N3O2S/c1-3-26-10-4-6-12-14(8-10)24-18(23-12)27-9(2)17(25)22-13-7-5-11(19)15(20)16(13)21/h4-9H,3H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAIFQCKRTAXZZMZ-UHFFFAOYSA-N
XLogP4.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 41082763
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 40553706
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51321763
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2641326
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 3984485
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 4817469) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is CCOc1ccc2nc(SC(C)C(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is AIFQCKRTAXZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-3-26-10-4-6-12-14(8-10)24-18(23-12)27-9(2)17(25)22-13-7-5-11(19)15(20)16(13)21/h4-9H,3H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 395.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 4817469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).