N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C23H30ClN9OS — CID 59600508

About N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 59600508) has the molecular formula C23H30ClN9OS and a molecular weight of 516.08 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 59600508
• Molecular Formula: C23H30ClN9OS
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCN(C)C)CC2)n1
• InChI: InChI=1S/C23H30ClN9OS/c1-15-6-5-7-17(24)19(15)28-20(34)18-14-25-23(35-18)30-21-26-16(2)27-22(29-21)33-12-10-32(11-13-33)9-8-31(3)4/h5-7,14H,8-13H2,1-4H3,(H,28,34)(H,25,26,27,29,30)
• InChIKey: NHYMSSPJWNWXSJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 102.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 59600508) is N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(CCN(C)C)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is NHYMSSPJWNWXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN9OS/c1-15-6-5-7-17(24)19(15)28-20(34)18-14-25-23(35-18)30-21-26-16(2)27-22(29-21)33-12-10-32(11-13-33)9-8-31(3)4/h5-7,14H,8-13H2,1-4H3,(H,28,34)(H,25,26,27,29,30).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 516.08 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59600508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).