N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29FN4O2S — CID 41113640

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H29FN4O2S/c1-3-17(2)18-8-12-21(13-9-18)27-23(31)16-33-25-29-28-24(19-6-10-20(26)11-7-19)30(25)15-22-5-4-14-32-22/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,27,31)/t17-,22+/m0/s1
InChIKeyFRASYDJRIJGSNE-HTAPYJJXSA-N
MW468.60 g/mol
LogP5.51
Rot. Bonds9

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41113640) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41113640
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H29FN4O2S/c1-3-17(2)18-8-12-21(13-9-18)27-23(31)16-33-25-29-28-24(19-6-10-20(26)11-7-19)30(25)15-22-5-4-14-32-22/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,27,31)/t17-,22+/m0/s1
InChIKeyFRASYDJRIJGSNE-HTAPYJJXSA-N
XLogP5.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide 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-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25435896
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16537732
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 41132777
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4168105
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41113640) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FRASYDJRIJGSNE-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-3-17(2)18-8-12-21(13-9-18)27-23(31)16-33-25-29-28-24(19-6-10-20(26)11-7-19)30(25)15-22-5-4-14-32-22/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,27,31)/t17-,22+/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41113640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).