N-(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 24856655

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

N-(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 24856655) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is N-(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: N-(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: 24856655
• Molecular Formula: C24H29ClN8O3S
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-(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(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)NO)CC2)n1
• InChI: InChI=1S/C24H29ClN8O3S/c1-15-5-3-6-17(25)22(15)30-23(35)18-14-26-24(37-18)29-19-13-20(28-16(2)27-19)33-11-9-32(10-12-33)8-4-7-21(34)31-36/h3,5-6,13-14,36H,4,7-12H2,1-2H3,(H,30,35)(H,31,34)(H,26,27,28,29)
• InChIKey: CSKVSJGFZCDLPZ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 135.61 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	3.61
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-[4-(hydroxyamino)-4-oxobutyl]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-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856655) is N-(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 N-(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 N-(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(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)NO)CC2)n1.

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

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

N-(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 3.61, 9 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-[4-(hydroxyamino)-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).