N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide

C53H57ClN12O5S — CID 167561888

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide (PubChem CID 167561888) has the molecular formula C53H57ClN12O5S and a molecular weight of 1009.64 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
• PubChem CID: 167561888
• Molecular Formula: C53H57ClN12O5S
• Molecular Weight: 1009.64 g/mol
• Exact Mass: 1008.40
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
• SMILES: C=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OC)cc5)cc4)cccc3C2=O)C(=O)N1.CCCCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C28H25N5O4.C25H32ClN7OS/c1-17-6-15-25(27(35)29-17)33-16-23-22(28(33)36)4-3-5-24(23)30-26(34)18-7-9-19(10-8-18)31-32-20-11-13-21(37-2)14-12-20;1-4-5-6-10-32-11-13-33(14-12-32)22-15-21(28-18(3)29-22)30-25-27-16-20(35-25)24(34)31-23-17(2)8-7-9-19(23)26/h3-5,7-14,25H,1,6,15-16H2,2H3,(H,29,35)(H,30,34);7-9,15-16H,4-6,10-14H2,1-3H3,(H,31,34)(H,27,28,29,30)/b32-31+
• InChIKey: DTPVWYWIEUYVCK-MRRLHAJBSA-N
• XLogP: 10.62
• TPSA: 198.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.64
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide (CID 167561888) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide is C=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OC)cc5)cc4)cccc3C2=O)C(=O)N1.CCCCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The InChIKey is DTPVWYWIEUYVCK-MRRLHAJBSA-N. The full InChI is InChI=1S/C28H25N5O4.C25H32ClN7OS/c1-17-6-15-25(27(35)29-17)33-16-23-22(28(33)36)4-3-5-24(23)30-26(34)18-7-9-19(10-8-18)31-32-20-11-13-21(37-2)14-12-20;1-4-5-6-10-32-11-13-33(14-12-32)22-15-21(28-18(3)29-22)30-25-27-16-20(35-25)24(34)31-23-17(2)8-7-9-19(23)26/h3-5,7-14,25H,1,6,15-16H2,2H3,(H,29,35)(H,30,34);7-9,15-16H,4-6,10-14H2,1-3H3,(H,31,34)(H,27,28,29,30)/b32-31+;.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide has a molecular weight of 1009.64 g/mol, XLogP of 10.62, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-pentylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;4-[(4-methoxyphenyl)diazenyl]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide is sourced from PubChem (CID 167561888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).