2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C25H26N6O2S — CID 41001259

IUPAC2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@H]4CCCO4)n3N)c3ccccc3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-16-8-10-17(11-9-16)22-13-20(19-6-2-3-7-21(19)28-22)24-29-30-25(31(24)26)34-15-23(32)27-14-18-5-4-12-33-18/h2-3,6-11,13,18H,4-5,12,14-15,26H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyNYZVWUQPAACYJG-GOSISDBHSA-N
MW474.59 g/mol
LogP3.57
Rot. Bonds7

About 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 41001259) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41001259
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@H]4CCCO4)n3N)c3ccccc3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-16-8-10-17(11-9-16)22-13-20(19-6-2-3-7-21(19)28-22)24-29-30-25(31(24)26)34-15-23(32)27-14-18-5-4-12-33-18/h2-3,6-11,13,18H,4-5,12,14-15,26H2,1H3,(H,27,32)/t18-/m1/s1
InChIKeyNYZVWUQPAACYJG-GOSISDBHSA-N
XLogP3.57
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2559147
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2558937
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9408199
2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46270136
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2567274
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40782623
2-(2-methylquinazolin-4-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7145707
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-phenylquinoline-4-carboxylate
CID 2389461

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 41001259) is 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@H]4CCCO4)n3N)c3ccccc3n2)cc1.
What is the InChIKey of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is NYZVWUQPAACYJG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-8-10-17(11-9-16)22-13-20(19-6-2-3-7-21(19)28-22)24-29-30-25(31(24)26)34-15-23(32)27-14-18-5-4-12-33-18/h2-3,6-11,13,18H,4-5,12,14-15,26H2,1H3,(H,27,32)/t18-/m1/s1.
What are the key properties of 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).