2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide

C23H26FN5OS — CID 2119660

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
SMILESCN(C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1
InChIInChI=1S/C23H26FN5OS/c1-28(2)20(16-8-4-3-5-9-16)14-25-21(30)15-31-23-27-26-22(29(23)17-12-13-17)18-10-6-7-11-19(18)24/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyBESIFJHYILWMDG-HXUWFJFHSA-N
MW439.56 g/mol
LogP3.93
Rot. Bonds9

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide (PubChem CID 2119660) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
PubChem CID2119660
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
SMILESCN(C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1
InChIInChI=1S/C23H26FN5OS/c1-28(2)20(16-8-4-3-5-9-16)14-25-21(30)15-31-23-27-26-22(29(23)17-12-13-17)18-10-6-7-11-19(18)24/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)/t20-/m1/s1
InChIKeyBESIFJHYILWMDG-HXUWFJFHSA-N
XLogP3.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 27957067
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7637181
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 16506985
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
N-(1-adamantyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7637084
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide (CID 2119660) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide is CN(C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccccc1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide?
The InChIKey is BESIFJHYILWMDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-28(2)20(16-8-4-3-5-9-16)14-25-21(30)15-31-23-27-26-22(29(23)17-12-13-17)18-10-6-7-11-19(18)24/h3-11,17,20H,12-15H2,1-2H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide is sourced from PubChem (CID 2119660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).