N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C45H53ClN10O6S — CID 171794800

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 171794800) has the molecular formula C45H53ClN10O6S and a molecular weight of 897.50 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]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-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 171794800
• Molecular Formula: C45H53ClN10O6S
• Molecular Weight: 897.50 g/mol
• Exact Mass: 896.36
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C45H53ClN10O6S/c1-28-14-12-16-31(46)40(28)53-42(60)34-27-47-45(63-34)51-35-26-36(49-29(2)48-35)55-24-22-54(23-25-55)21-11-9-7-5-3-4-6-8-10-18-37(57)50-32-17-13-15-30-39(32)44(62)56(43(30)61)33-19-20-38(58)52-41(33)59/h12-17,26-27,33H,3-11,18-25H2,1-2H3,(H,50,57)(H,53,60)(H,52,58,59)(H,47,48,49,51)
• InChIKey: MUZZJZFJZCTRJI-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 198.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.50
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]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-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 171794800) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]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-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]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-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is MUZZJZFJZCTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN10O6S/c1-28-14-12-16-31(46)40(28)53-42(60)34-27-47-45(63-34)51-35-26-36(49-29(2)48-35)55-24-22-54(23-25-55)21-11-9-7-5-3-4-6-8-10-18-37(57)50-32-17-13-15-30-39(32)44(62)56(43(30)61)33-19-20-38(58)52-41(33)59/h12-17,26-27,33H,3-11,18-25H2,1-2H3,(H,50,57)(H,53,60)(H,52,58,59)(H,47,48,49,51).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 897.50 g/mol, XLogP of 7.26, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-12-oxododecyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171794800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).