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

C27H28N8OS2 — CID 88860936

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

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 88860936) has the molecular formula C27H28N8OS2 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 88860936
• Molecular Formula: C27H28N8OS2
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• SMILES: CN1CCN(c2nc(Nc3ncc(-c4ccccc4)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
• InChI: InChI=1S/C27H28N8OS2/c1-34-13-15-35(16-14-34)25-30-24(31-26-28-17-22(38-26)18-5-3-2-4-6-18)32-27(33-25)37-21-11-9-20(10-12-21)29-23(36)19-7-8-19/h2-6,9-12,17,19H,7-8,13-16H2,1H3,(H,29,36)(H,28,30,31,32,33)
• InChIKey: FRIQTHYIENXKCV-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 88860936) is N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is CN1CCN(c2nc(Nc3ncc(-c4ccccc4)s3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.

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

The InChIKey is FRIQTHYIENXKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8OS2/c1-34-13-15-35(16-14-34)25-30-24(31-26-28-17-22(38-26)18-5-3-2-4-6-18)32-27(33-25)37-21-11-9-20(10-12-21)29-23(36)19-7-8-19/h2-6,9-12,17,19H,7-8,13-16H2,1H3,(H,29,36)(H,28,30,31,32,33).

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

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 544.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 88860936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).