(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C19H17F3N4O3S — CID 41082763

IUPAC(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C19H17F3N4O3S/c1-9(30-19-25-12-5-3-10(29-2)7-14(12)26-19)18(28)23-8-15(27)24-13-6-4-11(20)16(21)17(13)22/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t9-/m0/s1
InChIKeyKTRFTOXUXCDCNC-VIFPVBQESA-N
MW438.43 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 41082763) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID41082763
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C19H17F3N4O3S/c1-9(30-19-25-12-5-3-10(29-2)7-14(12)26-19)18(28)23-8-15(27)24-13-6-4-11(20)16(21)17(13)22/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t9-/m0/s1
InChIKeyKTRFTOXUXCDCNC-VIFPVBQESA-N
XLogP3.22
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4817469
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 41000908
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 42985395
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892
N-(cyclohexylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 42974172
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7246678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 41082763) is (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is COc1ccc2nc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)[nH]c2c1.
What is the InChIKey of (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is KTRFTOXUXCDCNC-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-9(30-19-25-12-5-3-10(29-2)7-14(12)26-19)18(28)23-8-15(27)24-13-6-4-11(20)16(21)17(13)22/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 438.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 41082763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).