2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide

C24H28FN5O2S — CID 112777277

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)N2CCCCC2)cc1
InChIInChI=1S/C24H28FN5O2S/c1-32-18-11-9-17(10-12-18)21(30-13-5-2-6-14-30)15-26-22(31)16-33-24-27-23(28-29-24)19-7-3-4-8-20(19)25/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyIUXJPTOUGWLJOW-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.05
Rot. Bonds9

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide (PubChem CID 112777277) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
PubChem CID112777277
Molecular FormulaC24H28FN5O2S
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)N2CCCCC2)cc1
InChIInChI=1S/C24H28FN5O2S/c1-32-18-11-9-17(10-12-18)21(30-13-5-2-6-14-30)15-26-22(31)16-33-24-27-23(28-29-24)19-7-3-4-8-20(19)25/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyIUXJPTOUGWLJOW-UHFFFAOYSA-N
XLogP4.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
N-(3,3-diphenylpropyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237090
methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7398856
2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014584
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 134036252
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112781138
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372
2-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 60615784
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8566256
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984976

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide (CID 112777277) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide is COc1ccc(C(CNC(=O)CSc2n[nH]c(-c3ccccc3F)n2)N2CCCCC2)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The InChIKey is IUXJPTOUGWLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-32-18-11-9-17(10-12-18)21(30-13-5-2-6-14-30)15-26-22(31)16-33-24-27-23(28-29-24)19-7-3-4-8-20(19)25/h3-4,7-12,21H,2,5-6,13-16H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide is sourced from PubChem (CID 112777277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).