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

C27H37ClN8O3S — CID 163698238

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

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 163698238) has the molecular formula C27H37ClN8O3S and a molecular weight of 589.17 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 163698238
• Molecular Formula: C27H37ClN8O3S
• Molecular Weight: 589.17 g/mol
• Exact Mass: 588.24
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NCCNCC(C)(C)CC(C)(C)C(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
• InChI: InChI=1S/C27H37ClN8O3S/c1-16-8-7-9-18(28)22(16)35-23(37)19-13-31-25(40-19)34-21-12-20(32-17(2)33-21)30-11-10-29-15-26(3,4)14-27(5,6)24(38)36-39/h7-9,12-13,29,39H,10-11,14-15H2,1-6H3,(H,35,37)(H,36,38)(H2,30,31,32,33,34)
• InChIKey: JYSNHPGERYTTJP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 153.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.17
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
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-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 163698238) is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(NCCNCC(C)(C)CC(C)(C)C(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.

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

The InChIKey is JYSNHPGERYTTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O3S/c1-16-8-7-9-18(28)22(16)35-23(37)19-13-31-25(40-19)34-21-12-20(32-17(2)33-21)30-11-10-29-15-26(3,4)14-27(5,6)24(38)36-39/h7-9,12-13,29,39H,10-11,14-15H2,1-6H3,(H,35,37)(H,36,38)(H2,30,31,32,33,34).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 589.17 g/mol, XLogP of 5.15, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163698238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).