4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C24H29ClN8O3S — CID 91121185

About 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 91121185) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 91121185
• Molecular Formula: C24H29ClN8O3S
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.18
• IUPAC Name: 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2nc(-c3c(C)cccc3Cl)c(C(N)=O)s2)cc(N2CCN(CCCC(=O)NO)CC2)n1
• InChI: InChI=1S/C24H29ClN8O3S/c1-14-5-3-6-16(25)20(14)21-22(23(26)35)37-24(30-21)29-17-13-18(28-15(2)27-17)33-11-9-32(10-12-33)8-4-7-19(34)31-36/h3,5-6,13,36H,4,7-12H2,1-2H3,(H2,26,35)(H,31,34)(H,27,28,29,30)
• InChIKey: ALDYFJXMERGZBP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 91121185) is 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2nc(-c3c(C)cccc3Cl)c(C(N)=O)s2)cc(N2CCN(CCCC(=O)NO)CC2)n1.

What is the InChIKey of 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is ALDYFJXMERGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O3S/c1-14-5-3-6-16(25)20(14)21-22(23(26)35)37-24(30-21)29-17-13-18(28-15(2)27-17)33-11-9-32(10-12-33)8-4-7-19(34)31-36/h3,5-6,13,36H,4,7-12H2,1-2H3,(H2,26,35)(H,31,34)(H,27,28,29,30).

What are the key properties of 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 545.07 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91121185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).