2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone

C26H33ClN8O2S — CID 147925408

About 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone

2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 147925408) has the molecular formula C26H33ClN8O2S and a molecular weight of 557.12 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone
• PubChem CID: 147925408
• Molecular Formula: C26H33ClN8O2S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone
• SMILES: Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)nc(N2CCN(CCN3CCOCC3)CC2)n1
• InChI: InChI=1S/C26H33ClN8O2S/c1-18-4-3-5-21(27)20(18)16-22(36)23-17-28-26(38-23)32-24-29-19(2)30-25(31-24)35-10-8-33(9-11-35)6-7-34-12-14-37-15-13-34/h3-5,17H,6-16H2,1-2H3,(H,28,29,30,31,32)
• InChIKey: IIVGJCVBDLQLFO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 147925408) is 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone is Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)nc(N2CCN(CCN3CCOCC3)CC2)n1.

What is the InChIKey of 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone?

The InChIKey is IIVGJCVBDLQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2S/c1-18-4-3-5-21(27)20(18)16-22(36)23-17-28-26(38-23)32-24-29-19(2)30-25(31-24)35-10-8-33(9-11-35)6-7-34-12-14-37-15-13-34/h3-5,17H,6-16H2,1-2H3,(H,28,29,30,31,32).

What are the key properties of 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone?

2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 557.12 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 147925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).