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

C22H23N7OS3 — CID 88859233

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

[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol (PubChem CID 88859233) has the molecular formula C22H23N7OS3 and a molecular weight of 497.68 g/mol. Its IUPAC name is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol
• PubChem CID: 88859233
• Molecular Formula: C22H23N7OS3
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.11
• IUPAC Name: [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol
• SMILES: CN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccc(CO)cc3)n2)CC1
• InChI: InChI=1S/C22H23N7OS3/c1-28-8-10-29(11-9-28)20-24-19(25-21-23-13-18(33-21)17-3-2-12-31-17)26-22(27-20)32-16-6-4-15(14-30)5-7-16/h2-7,12-13,30H,8-11,14H2,1H3,(H,23,24,25,26,27)
• InChIKey: JQICFDCXIGGDHP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol (CID 88859233) is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol.

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

The canonical SMILES for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol is CN1CCN(c2nc(Nc3ncc(-c4cccs4)s3)nc(Sc3ccc(CO)cc3)n2)CC1.

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

The InChIKey is JQICFDCXIGGDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS3/c1-28-8-10-29(11-9-28)20-24-19(25-21-23-13-18(33-21)17-3-2-12-31-17)26-22(27-20)32-16-6-4-15(14-30)5-7-16/h2-7,12-13,30H,8-11,14H2,1H3,(H,23,24,25,26,27).

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

[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol has a molecular weight of 497.68 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol is sourced from PubChem (CID 88859233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).