N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26ClN5OS — CID 24663652

IUPACN-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5OS/c1-17-7-8-20(13-21(17)24)29-16-25-27-23(29)31-15-22(30)26-19-9-11-28(12-10-19)14-18-5-3-2-4-6-18/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,26,30)
InChIKeyCPUIRFYWKVQACX-UHFFFAOYSA-N
MW456.02 g/mol
LogP4.10
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24663652) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24663652
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5OS/c1-17-7-8-20(13-21(17)24)29-16-25-27-23(29)31-15-22(30)26-19-9-11-28(12-10-19)14-18-5-3-2-4-6-18/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,26,30)
InChIKeyCPUIRFYWKVQACX-UHFFFAOYSA-N
XLogP4.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46566352
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56569193
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55844001
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46646466
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 33137430
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24663652) is N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CPUIRFYWKVQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-17-7-8-20(13-21(17)24)29-16-25-27-23(29)31-15-22(30)26-19-9-11-28(12-10-19)14-18-5-3-2-4-6-18/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,26,30).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.02 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24663652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).