N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H27FN6O2S — CID 24572191

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1C
InChIInChI=1S/C25H27FN6O2S/c1-18-7-8-21(15-19(18)2)31(10-4-9-27)23(33)17-35-25-29-28-24(30-11-13-34-14-12-30)32(25)22-6-3-5-20(26)16-22/h3,5-8,15-16H,4,10-14,17H2,1-2H3
InChIKeyNZIKDGZHBFRFLS-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.90
Rot. Bonds8

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24572191) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24572191
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1C
InChIInChI=1S/C25H27FN6O2S/c1-18-7-8-21(15-19(18)2)31(10-4-9-27)23(33)17-35-25-29-28-24(30-11-13-34-14-12-30)32(25)22-6-3-5-20(26)16-22/h3,5-8,15-16H,4,10-14,17H2,1-2H3
InChIKeyNZIKDGZHBFRFLS-UHFFFAOYSA-N
XLogP3.90
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-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

N-(2-cyanoethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42381688
N-(2-cyanoethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 8838331
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584647
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27777974
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41083963
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
1-[3-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37253055
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24572191) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NZIKDGZHBFRFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-18-7-8-21(15-19(18)2)31(10-4-9-27)23(33)17-35-25-29-28-24(30-11-13-34-14-12-30)32(25)22-6-3-5-20(26)16-22/h3,5-8,15-16H,4,10-14,17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).