2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C26H32N4OS — CID 2433607

IUPAC2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N1CCCCC1
InChIInChI=1S/C26H32N4OS/c31-25(29-16-7-2-8-17-29)19-32-26-28-27-24(30(26)22-13-3-1-4-14-22)18-21-12-9-11-20-10-5-6-15-23(20)21/h5-6,9-12,15,22H,1-4,7-8,13-14,16-19H2
InChIKeyJKSRFUTVTIGHPW-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.63
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2433607) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2433607
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N1CCCCC1
InChIInChI=1S/C26H32N4OS/c31-25(29-16-7-2-8-17-29)19-32-26-28-27-24(30(26)22-13-3-1-4-14-22)18-21-12-9-11-20-10-5-6-15-23(20)21/h5-6,9-12,15,22H,1-4,7-8,13-14,16-19H2
InChIKeyJKSRFUTVTIGHPW-UHFFFAOYSA-N
XLogP5.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 4302193
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
N-(tert-butylcarbamoyl)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4264745
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4988886
4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7895742
2-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2952142
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 3410533
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 3650689
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 3973708
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 2433607) is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1)N1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is JKSRFUTVTIGHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c31-25(29-16-7-2-8-17-29)19-32-26-28-27-24(30(26)22-13-3-1-4-14-22)18-21-12-9-11-20-10-5-6-15-23(20)21/h5-6,9-12,15,22H,1-4,7-8,13-14,16-19H2.
What are the key properties of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 448.64 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2433607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).