2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C23H35N5OS — CID 74674049

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2CC)cc1
InChIInChI=1S/C23H35N5OS/c1-6-26(7-2)20-14-12-19(13-15-20)22-24-25-23(27(22)8-3)30-16-21(29)28-17(4)10-9-11-18(28)5/h12-15,17-18H,6-11,16H2,1-5H3
InChIKeyOYBRABNNAOVKJM-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.69
Rot. Bonds8

About 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 74674049) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID74674049
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2CC)cc1
InChIInChI=1S/C23H35N5OS/c1-6-26(7-2)20-14-12-19(13-15-20)22-24-25-23(27(22)8-3)30-16-21(29)28-17(4)10-9-11-18(28)5/h12-15,17-18H,6-11,16H2,1-5H3
InChIKeyOYBRABNNAOVKJM-UHFFFAOYSA-N
XLogP4.69
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55479793
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 31571993
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3181206
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126114599
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3877381
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 74674049) is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)N3C(C)CCCC3C)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is OYBRABNNAOVKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-6-26(7-2)20-14-12-19(13-15-20)22-24-25-23(27(22)8-3)30-16-21(29)28-17(4)10-9-11-18(28)5/h12-15,17-18H,6-11,16H2,1-5H3.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 429.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 74674049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).