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

C24H27ClN10OS — CID 59600466

About N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 59600466) has the molecular formula C24H27ClN10OS and a molecular weight of 539.07 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 59600466
• Molecular Formula: C24H27ClN10OS
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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(CCn3ccnc3)CC2)n1
• InChI: InChI=1S/C24H27ClN10OS/c1-16-4-3-5-18(25)20(16)30-21(36)19-14-27-24(37-19)32-22-28-17(2)29-23(31-22)35-12-10-33(11-13-35)8-9-34-7-6-26-15-34/h3-7,14-15H,8-13H2,1-2H3,(H,30,36)(H,27,28,29,31,32)
• InChIKey: KDCKALCESHRTLP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.07
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 59600466) is N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)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-imidazol-1-ylethyl)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(CCn3ccnc3)CC2)n1.

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

The InChIKey is KDCKALCESHRTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN10OS/c1-16-4-3-5-18(25)20(16)30-21(36)19-14-27-24(37-19)32-22-28-17(2)29-23(31-22)35-12-10-33(11-13-35)8-9-34-7-6-26-15-34/h3-7,14-15H,8-13H2,1-2H3,(H,30,36)(H,27,28,29,31,32).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)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-imidazol-1-ylethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 539.07 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59600466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).