2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone

C27H29N7OS2 — CID 158633777

About 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone

2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone (PubChem CID 158633777) has the molecular formula C27H29N7OS2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
• PubChem CID: 158633777
• Molecular Formula: C27H29N7OS2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
• SMILES: Cc1nc(Nc2nc(Sc3ccc(CC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)sc1C
• InChI: InChI=1S/C27H29N7OS2/c1-18-19(2)36-26(28-18)30-24-29-25(34-15-13-33(3)14-16-34)32-27(31-24)37-22-11-9-20(10-12-22)17-23(35)21-7-5-4-6-8-21/h4-12H,13-17H2,1-3H3,(H,28,29,30,31,32)
• InChIKey: HZMXSIVDOHJBLM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The IUPAC name of 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone (CID 158633777) is 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone.

What is the SMILES notation for 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The canonical SMILES for 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone is Cc1nc(Nc2nc(Sc3ccc(CC(=O)c4ccccc4)cc3)nc(N3CCN(C)CC3)n2)sc1C.

What is the InChIKey of 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

The InChIKey is HZMXSIVDOHJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS2/c1-18-19(2)36-26(28-18)30-24-29-25(34-15-13-33(3)14-16-34)32-27(31-24)37-22-11-9-20(10-12-22)17-23(35)21-7-5-4-6-8-21/h4-12H,13-17H2,1-3H3,(H,28,29,30,31,32).

What are the key properties of 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone?

2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone has a molecular weight of 531.71 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone is sourced from PubChem (CID 158633777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).