N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C23H26FN5O2S — CID 40932552

IUPACN-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C23H26FN5O2S/c1-5-19(22(31)26-18-12-8-9-14(2)15(18)3)32-23-28-27-20(29(23)4)13-25-21(30)16-10-6-7-11-17(16)24/h6-12,19H,5,13H2,1-4H3,(H,25,30)(H,26,31)/t19-/m1/s1
InChIKeyADIJECXWUNPMSA-LJQANCHMSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds8

About N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 40932552) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID40932552
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC NameN-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C23H26FN5O2S/c1-5-19(22(31)26-18-12-8-9-14(2)15(18)3)32-23-28-27-20(29(23)4)13-25-21(30)16-10-6-7-11-17(16)24/h6-12,19H,5,13H2,1-4H3,(H,25,30)(H,26,31)/t19-/m1/s1
InChIKeyADIJECXWUNPMSA-LJQANCHMSA-N
XLogP4.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 41020078
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3880300
N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 17019601
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068558
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 1296249
N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160507
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 43883593
3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 41133881

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 40932552) is N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is ADIJECXWUNPMSA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-5-19(22(31)26-18-12-8-9-14(2)15(18)3)32-23-28-27-20(29(23)4)13-25-21(30)16-10-6-7-11-17(16)24/h6-12,19H,5,13H2,1-4H3,(H,25,30)(H,26,31)/t19-/m1/s1.
What are the key properties of N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 455.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 40932552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).