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

C26H26FN5O2S — CID 46827047

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26FN5O2S/c1-18(20-10-9-19-5-2-3-6-21(19)15-20)28-24(33)17-35-26-30-29-25(31-11-13-34-14-12-31)32(26)23-8-4-7-22(27)16-23/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,33)
InChIKeyWCAKXGGEJNBHTQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.37
Rot. Bonds7

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

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide (PubChem CID 46827047) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
PubChem CID46827047
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
SMILESCC(NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26FN5O2S/c1-18(20-10-9-19-5-2-3-6-21(19)15-20)28-24(33)17-35-26-30-29-25(31-11-13-34-14-12-31)32(26)23-8-4-7-22(27)16-23/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,33)
InChIKeyWCAKXGGEJNBHTQ-UHFFFAOYSA-N
XLogP4.37
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55540873
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 34252255
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55403485
2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 25410033
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40967216
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
N-[(1R)-1-naphthalen-2-ylethyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40798670
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide (CID 46827047) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide is CC(NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide?
The InChIKey is WCAKXGGEJNBHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-18(20-10-9-19-5-2-3-6-21(19)15-20)28-24(33)17-35-26-30-29-25(31-11-13-34-14-12-31)32(26)23-8-4-7-22(27)16-23/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,33).
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide has a molecular weight of 491.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide is sourced from PubChem (CID 46827047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).