N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C44H65ClN8O11S — CID 118226209

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 118226209) has the molecular formula C44H65ClN8O11S and a molecular weight of 949.57 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 118226209
• Molecular Formula: C44H65ClN8O11S
• Molecular Weight: 949.57 g/mol
• Exact Mass: 948.42
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@H]4C[C@@H]3[C@@H](O)[C@H]4O)CC2)n1
• InChI: InChI=1S/C44H65ClN8O11S/c1-30-4-3-5-35(45)39(30)51-43(57)36-29-47-44(65-36)50-37-28-38(49-31(2)48-37)53-9-7-52(8-10-53)11-13-59-15-17-61-19-21-63-23-25-64-24-22-62-20-18-60-16-14-58-12-6-46-42(56)34-27-32-26-33(34)41(55)40(32)54/h3-5,28-29,32-34,40-41,54-55H,6-27H2,1-2H3,(H,46,56)(H,51,57)(H,47,48,49,50)/t32-,33+,34+,40+,41-/m1/s1
• InChIKey: JRNGSHFHAUGAIZ-LTTLYXOTSA-N
• XLogP: 2.93
• TPSA: 220.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 118226209) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@H]4C[C@@H]3[C@@H](O)[C@H]4O)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is JRNGSHFHAUGAIZ-LTTLYXOTSA-N. The full InChI is InChI=1S/C44H65ClN8O11S/c1-30-4-3-5-35(45)39(30)51-43(57)36-29-47-44(65-36)50-37-28-38(49-31(2)48-37)53-9-7-52(8-10-53)11-13-59-15-17-61-19-21-63-23-25-64-24-22-62-20-18-60-16-14-58-12-6-46-42(56)34-27-32-26-33(34)41(55)40(32)54/h3-5,28-29,32-34,40-41,54-55H,6-27H2,1-2H3,(H,46,56)(H,51,57)(H,47,48,49,50)/t32-,33+,34+,40+,41-/m1/s1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 949.57 g/mol, XLogP of 2.93, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S,2S,4R,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118226209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).