2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide

C24H31FN4O2S — CID 60583337

IUPAC2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
SMILESCC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)C1CC1
InChIInChI=1S/C24H31FN4O2S/c1-15(19-12-16-7-8-17(19)11-16)29-22(13-31-21-6-4-3-5-20(21)25)26-27-24(29)32-14-23(30)28(2)18-9-10-18/h3-6,15-19H,7-14H2,1-2H3
InChIKeyLCYBRSMRPSZULE-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.71
Rot. Bonds9

About 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide

2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide (PubChem CID 60583337) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
PubChem CID60583337
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
SMILESCC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)C1CC1
InChIInChI=1S/C24H31FN4O2S/c1-15(19-12-16-7-8-17(19)11-16)29-22(13-31-21-6-4-3-5-20(21)25)26-27-24(29)32-14-23(30)28(2)18-9-10-18/h3-6,15-19H,7-14H2,1-2H3
InChIKeyLCYBRSMRPSZULE-UHFFFAOYSA-N
XLogP4.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide 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,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 129375909
N,N-dibenzyl-2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420321
2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 129375858
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 98290529
(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 129376732
2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 98420316
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 129375874
2-[[4-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 7041916
ethyl 1-[2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 98420334
5-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 98774777
2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 98420336
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 129375841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide?
The IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide (CID 60583337) is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide.
What is the SMILES notation for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide?
The canonical SMILES for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide is CC(C1CC2CCC1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(C)C1CC1.
What is the InChIKey of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide?
The InChIKey is LCYBRSMRPSZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-15(19-12-16-7-8-17(19)11-16)29-22(13-31-21-6-4-3-5-20(21)25)26-27-24(29)32-14-23(30)28(2)18-9-10-18/h3-6,15-19H,7-14H2,1-2H3.
What are the key properties of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide?
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide has a molecular weight of 458.60 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 60583337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).