2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

C26H32FN5O2S — CID 33017303

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C26H32FN5O2S/c1-30(16-21-11-12-23(34-2)22(27)15-21)25(33)19-35-26-29-28-24(18-31-13-7-4-8-14-31)32(26)17-20-9-5-3-6-10-20/h3,5-6,9-12,15H,4,7-8,13-14,16-19H2,1-2H3
InChIKeyDFUCVYGSFYXAMC-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.21
Rot. Bonds10

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 33017303) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID33017303
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1F
InChIInChI=1S/C26H32FN5O2S/c1-30(16-21-11-12-23(34-2)22(27)15-21)25(33)19-35-26-29-28-24(18-31-13-7-4-8-14-31)32(26)17-20-9-5-3-6-10-20/h3,5-6,9-12,15H,4,7-8,13-14,16-19H2,1-2H3
InChIKeyDFUCVYGSFYXAMC-UHFFFAOYSA-N
XLogP4.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 33016180
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580088
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18129067
1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46814571
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580225
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 16515348
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16515361
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 33017303) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1F.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is DFUCVYGSFYXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-30(16-21-11-12-23(34-2)22(27)15-21)25(33)19-35-26-29-28-24(18-31-13-7-4-8-14-31)32(26)17-20-9-5-3-6-10-20/h3,5-6,9-12,15H,4,7-8,13-14,16-19H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 33017303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).