2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C21H28N8OS2 — CID 88588882

About 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 88588882) has the molecular formula C21H28N8OS2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
• PubChem CID: 88588882
• Molecular Formula: C21H28N8OS2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
• SMILES: CC(C)c1cnc(Nc2nc(Sc3cccc(N)c3)nc(N3CCN(CCO)CC3)n2)s1
• InChI: InChI=1S/C21H28N8OS2/c1-14(2)17-13-23-20(32-17)25-18-24-19(29-8-6-28(7-9-29)10-11-30)27-21(26-18)31-16-5-3-4-15(22)12-16/h3-5,12-14,30H,6-11,22H2,1-2H3,(H,23,24,25,26,27)
• InChIKey: UORBVBFASNAZOQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 88588882) is 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is CC(C)c1cnc(Nc2nc(Sc3cccc(N)c3)nc(N3CCN(CCO)CC3)n2)s1.

What is the InChIKey of 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?

The InChIKey is UORBVBFASNAZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS2/c1-14(2)17-13-23-20(32-17)25-18-24-19(29-8-6-28(7-9-29)10-11-30)27-21(26-18)31-16-5-3-4-15(22)12-16/h3-5,12-14,30H,6-11,22H2,1-2H3,(H,23,24,25,26,27).

What are the key properties of 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?

2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 472.64 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 88588882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).