3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

C19H29N5O2S2 — CID 56529090

IUPAC3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H29N5O2S2/c1-20-28(25,26)14-8-13-27-19-22-21-18(16-23-11-6-3-7-12-23)24(19)15-17-9-4-2-5-10-17/h2,4-5,9-10,20H,3,6-8,11-16H2,1H3
InChIKeyIZHBOMGDDDYCTJ-UHFFFAOYSA-N
MW423.61 g/mol
LogP2.34
Rot. Bonds10

About 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (PubChem CID 56529090) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
PubChem CID56529090
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC Name3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H29N5O2S2/c1-20-28(25,26)14-8-13-27-19-22-21-18(16-23-11-6-3-7-12-23)24(19)15-17-9-4-2-5-10-17/h2,4-5,9-10,20H,3,6-8,11-16H2,1H3
InChIKeyIZHBOMGDDDYCTJ-UHFFFAOYSA-N
XLogP2.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16594057
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 16515386
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 16515534

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (CID 56529090) is 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
The InChIKey is IZHBOMGDDDYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-20-28(25,26)14-8-13-27-19-22-21-18(16-23-11-6-3-7-12-23)24(19)15-17-9-4-2-5-10-17/h2,4-5,9-10,20H,3,6-8,11-16H2,1H3.
What are the key properties of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide has a molecular weight of 423.61 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 56529090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).