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

C46H55ClN10O11S — CID 139474469

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C46H55ClN10O11S/c1-29-5-3-7-32(47)41(29)54-43(61)35-28-49-46(69-35)52-36-27-37(51-30(2)50-36)55-13-15-56(16-14-55)39(59)11-17-64-19-21-66-23-25-68-26-24-67-22-20-65-18-12-48-33-8-4-6-31-40(33)45(63)57(44(31)62)34-9-10-38(58)53-42(34)60/h3-8,27-28,34,48H,9-26H2,1-2H3,(H,54,61)(H,53,58,60)(H,49,50,51,52)
InChIKeySILFGWIHHRCURU-UHFFFAOYSA-N
MW991.52 g/mol
LogP3.83
Rot. Bonds25

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 139474469) has the molecular formula C46H55ClN10O11S and a molecular weight of 991.52 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID139474469
Molecular FormulaC46H55ClN10O11S
Molecular Weight991.52 g/mol
Exact Mass990.35
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C46H55ClN10O11S/c1-29-5-3-7-32(47)41(29)54-43(61)35-28-49-46(69-35)52-36-27-37(51-30(2)50-36)55-13-15-56(16-14-55)39(59)11-17-64-19-21-66-23-25-68-26-24-67-22-20-65-18-12-48-33-8-4-6-31-40(33)45(63)57(44(31)62)34-9-10-38(58)53-42(34)60/h3-8,27-28,34,48H,9-26H2,1-2H3,(H,54,61)(H,53,58,60)(H,49,50,51,52)
InChIKeySILFGWIHHRCURU-UHFFFAOYSA-N
XLogP3.83
TPSA245.08 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.52
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 139474469) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is SILFGWIHHRCURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN10O11S/c1-29-5-3-7-32(47)41(29)54-43(61)35-28-49-46(69-35)52-36-27-37(51-30(2)50-36)55-13-15-56(16-14-55)39(59)11-17-64-19-21-66-23-25-68-26-24-67-22-20-65-18-12-48-33-8-4-6-31-40(33)45(63)57(44(31)62)34-9-10-38(58)53-42(34)60/h3-8,27-28,34,48H,9-26H2,1-2H3,(H,54,61)(H,53,58,60)(H,49,50,51,52).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 991.52 g/mol, XLogP of 3.83, 25 rotatable bonds, 4 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-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139474469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).