N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C27H28ClFN8O3S — CID 59600427

About N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 59600427) has the molecular formula C27H28ClFN8O3S and a molecular weight of 599.09 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 59600427
• Molecular Formula: C27H28ClFN8O3S
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(-c2nc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(N3CCN(CCO)CC3)n2)cc1F
• InChI: InChI=1S/C27H28ClFN8O3S/c1-16-4-3-5-18(28)22(16)31-24(39)21-15-30-27(41-21)35-25-32-23(17-6-7-20(40-2)19(29)14-17)33-26(34-25)37-10-8-36(9-11-37)12-13-38/h3-7,14-15,38H,8-13H2,1-2H3,(H,31,39)(H,30,32,33,34,35)
• InChIKey: BWWMUQZXPBINJZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 59600427) is N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-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-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(N3CCN(CCO)CC3)n2)cc1F.

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

The InChIKey is BWWMUQZXPBINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O3S/c1-16-4-3-5-18(28)22(16)31-24(39)21-15-30-27(41-21)35-25-32-23(17-6-7-20(40-2)19(29)14-17)33-26(34-25)37-10-8-36(9-11-37)12-13-38/h3-7,14-15,38H,8-13H2,1-2H3,(H,31,39)(H,30,32,33,34,35).

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

N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 599.09 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).