2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

C26H27N7O2S — CID 118067687

About 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 118067687) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 118067687
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5cnccc5c4)nc3C(N)=O)cc2)CC1
• InChI: InChI=1S/C26H27N7O2S/c1-31-11-13-33(14-12-31)20-6-3-17(4-7-20)24(35)30-25-22(23(27)34)29-26(36-25)32(2)21-8-5-19-16-28-10-9-18(19)15-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,34)(H,30,35)
• InChIKey: MTNMYSSCHYERDD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 107.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 118067687) is 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5cnccc5c4)nc3C(N)=O)cc2)CC1.

What is the InChIKey of 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is MTNMYSSCHYERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-31-11-13-33(14-12-31)20-6-3-17(4-7-20)24(35)30-25-22(23(27)34)29-26(36-25)32(2)21-8-5-19-16-28-10-9-18(19)15-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,34)(H,30,35).

What are the key properties of 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?

2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118067687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).