N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C27H35ClN8O3S — CID 24856658

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856658) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 24856658
• Molecular Formula: C27H35ClN8O3S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCC(=O)NO)CC2)n1
• InChI: InChI=1S/C27H35ClN8O3S/c1-18-8-7-9-20(28)25(18)33-26(38)21-17-29-27(40-21)32-22-16-23(31-19(2)30-22)36-14-12-35(13-15-36)11-6-4-3-5-10-24(37)34-39/h7-9,16-17,39H,3-6,10-15H2,1-2H3,(H,33,38)(H,34,37)(H,29,30,31,32)
• InChIKey: VVOZEBRBZHBKDL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 135.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856658) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCC(=O)NO)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is VVOZEBRBZHBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-18-8-7-9-20(28)25(18)33-26(38)21-17-29-27(40-21)32-22-16-23(31-19(2)30-22)36-14-12-35(13-15-36)11-6-4-3-5-10-24(37)34-39/h7-9,16-17,39H,3-6,10-15H2,1-2H3,(H,33,38)(H,34,37)(H,29,30,31,32).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[7-(hydroxyamino)-7-oxoheptyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).