2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C20H30N5O2S+ — CID 7791996

IUPAC2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C20H29N5O2S/c1-27-13-10-21-19(26)16-28-20-23-22-18(15-24-11-6-3-7-12-24)25(20)14-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,21,26)/p+1
InChIKeyRJRYBVWOBOPNGG-UHFFFAOYSA-O
MW404.56 g/mol
LogP0.75
Rot. Bonds10

About 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 7791996) has the molecular formula C20H30N5O2S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID7791996
Molecular FormulaC20H30N5O2S+
Molecular Weight404.56 g/mol
Exact Mass404.21
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C20H29N5O2S/c1-27-13-10-21-19(26)16-28-20-23-22-18(15-24-11-6-3-7-12-24)25(20)14-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,21,26)/p+1
InChIKeyRJRYBVWOBOPNGG-UHFFFAOYSA-O
XLogP0.75
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2578150
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
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-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42978768
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324
N-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8634205
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 7791996) is 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RJRYBVWOBOPNGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N5O2S/c1-27-13-10-21-19(26)16-28-20-23-22-18(15-24-11-6-3-7-12-24)25(20)14-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3,(H,21,26)/p+1.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 404.56 g/mol, XLogP of 0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7791996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).