2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C25H34N6OS2 — CID 3190569

IUPAC2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C25H34N6OS2/c1-4-5-14-30-22(15-21-16-33-24(27-21)26-20-12-7-6-8-13-20)28-29-25(30)34-17-23(32)31-18(2)10-9-11-19(31)3/h6-8,12-13,16,18-19H,4-5,9-11,14-15,17H2,1-3H3,(H,26,27)
InChIKeyNPLFISUEVXUJOV-UHFFFAOYSA-N
MW498.72 g/mol
LogP5.75
Rot. Bonds10

About 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3190569) has the molecular formula C25H34N6OS2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID3190569
Molecular FormulaC25H34N6OS2
Molecular Weight498.72 g/mol
Exact Mass498.22
IUPAC Name2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C25H34N6OS2/c1-4-5-14-30-22(15-21-16-33-24(27-21)26-20-12-7-6-8-13-20)28-29-25(30)34-17-23(32)31-18(2)10-9-11-19(31)3/h6-8,12-13,16,18-19H,4-5,9-11,14-15,17H2,1-3H3,(H,26,27)
InChIKeyNPLFISUEVXUJOV-UHFFFAOYSA-N
XLogP5.75
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98097449
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3181206
cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3190572
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3987138
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163724
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-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3231537
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3190569) is 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is NPLFISUEVXUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS2/c1-4-5-14-30-22(15-21-16-33-24(27-21)26-20-12-7-6-8-13-20)28-29-25(30)34-17-23(32)31-18(2)10-9-11-19(31)3/h6-8,12-13,16,18-19H,4-5,9-11,14-15,17H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 498.72 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3190569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).