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

C24H28FN5O2S — CID 3385893

IUPACN-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H28FN5O2S/c1-17-4-3-5-21(18(17)2)26-23(31)16-33-24-28-27-22(10-11-29-12-14-32-15-13-29)30(24)20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,31)
InChIKeyXYPPWVSRAZJCPB-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.63
Rot. Bonds8

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

N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3385893) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3385893
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC NameN-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H28FN5O2S/c1-17-4-3-5-21(18(17)2)26-23(31)16-33-24-28-27-22(10-11-29-12-14-32-15-13-29)30(24)20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,31)
InChIKeyXYPPWVSRAZJCPB-UHFFFAOYSA-N
XLogP3.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1167897
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1167894
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1167905
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3184926
N-(2,3-dimethylphenyl)-2-[[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16514091
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4034541
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2994135
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 2045884
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3518709

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3385893) is N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nnc(CCN3CCOCC3)n2-c2ccc(F)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XYPPWVSRAZJCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-17-4-3-5-21(18(17)2)26-23(31)16-33-24-28-27-22(10-11-29-12-14-32-15-13-29)30(24)20-8-6-19(25)7-9-20/h3-9H,10-16H2,1-2H3,(H,26,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3385893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).