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

C23H27ClN8O3S — CID 59729321

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 59729321) has the molecular formula C23H27ClN8O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]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-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 59729321
• Molecular Formula: C23H27ClN8O3S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCC(=O)NO)CC2)n1
• InChI: InChI=1S/C23H27ClN8O3S/c1-14-4-3-5-16(24)21(14)29-22(34)17-13-25-23(36-17)28-18-12-19(27-15(2)26-18)32-10-8-31(9-11-32)7-6-20(33)30-35/h3-5,12-13,35H,6-11H2,1-2H3,(H,29,34)(H,30,33)(H,25,26,27,28)
• InChIKey: CPVQCNWGDCIQEW-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 135.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	3.22
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 N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]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-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 59729321) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]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-[3-(hydroxyamino)-3-oxopropyl]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-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCC(=O)NO)CC2)n1.

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

The InChIKey is CPVQCNWGDCIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O3S/c1-14-4-3-5-16(24)21(14)29-22(34)17-13-25-23(36-17)28-18-12-19(27-15(2)26-18)32-10-8-31(9-11-32)7-6-20(33)30-35/h3-5,12-13,35H,6-11H2,1-2H3,(H,29,34)(H,30,33)(H,25,26,27,28).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 531.04 g/mol, XLogP of 3.22, 8 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-[3-(hydroxyamino)-3-oxopropyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59729321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).