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

C28H32N6OS2 — CID 98097449

About 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

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 (PubChem CID 98097449) has the molecular formula C28H32N6OS2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98097449
• Molecular Formula: C28H32N6OS2
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.21
• IUPAC Name: 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
• SMILES: Cc1cccc(-n2c(Cc3csc(Nc4ccccc4)n3)nnc2SCC(=O)N2CCCC[C@@H]2C)c1C
• InChI: InChI=1S/C28H32N6OS2/c1-19-10-9-14-24(21(19)3)34-25(16-23-17-36-27(30-23)29-22-12-5-4-6-13-22)31-32-28(34)37-18-26(35)33-15-8-7-11-20(33)2/h4-6,9-10,12-14,17,20H,7-8,11,15-16,18H2,1-3H3,(H,29,30)/t20-/m0/s1
• InChIKey: FDHBCUZRUARUAN-FQEVSTJZSA-N
• XLogP: 6.17
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(-n2c(Cc3csc(Nc4ccccc4)n3)nnc2SCC(=O)N2CCCC[C@@H]2C)c1C.

What is the InChIKey of 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?

The InChIKey is FDHBCUZRUARUAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32N6OS2/c1-19-10-9-14-24(21(19)3)34-25(16-23-17-36-27(30-23)29-22-12-5-4-6-13-22)31-32-28(34)37-18-26(35)33-15-8-7-11-20(33)2/h4-6,9-10,12-14,17,20H,7-8,11,15-16,18H2,1-3H3,(H,29,30)/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 532.74 g/mol, XLogP of 6.17, 8 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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 98097449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).