N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C38H41ClN10O5S — CID 139474306

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C38H41ClN10O5S/c1-22-7-5-9-26(39)34(22)46-36(53)29-20-41-38(55-29)44-30-19-31(43-23(2)42-30)47-15-17-48(18-16-47)33(51)11-3-4-14-40-27-10-6-8-24-25(27)21-49(37(24)54)28-12-13-32(50)45-35(28)52/h5-10,19-20,28,40H,3-4,11-18,21H2,1-2H3,(H,46,53)(H,45,50,52)(H,41,42,43,44)
InChIKeyTYAXRGVMSNZDCH-UHFFFAOYSA-N
MW785.33 g/mol
LogP4.89
Rot. Bonds12

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 139474306) has the molecular formula C38H41ClN10O5S and a molecular weight of 785.33 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID139474306
Molecular FormulaC38H41ClN10O5S
Molecular Weight785.33 g/mol
Exact Mass784.27
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C38H41ClN10O5S/c1-22-7-5-9-26(39)34(22)46-36(53)29-20-41-38(55-29)44-30-19-31(43-23(2)42-30)47-15-17-48(18-16-47)33(51)11-3-4-14-40-27-10-6-8-24-25(27)21-49(37(24)54)28-12-13-32(50)45-35(28)52/h5-10,19-20,28,40H,3-4,11-18,21H2,1-2H3,(H,46,53)(H,45,50,52)(H,41,42,43,44)
InChIKeyTYAXRGVMSNZDCH-UHFFFAOYSA-N
XLogP4.89
TPSA181.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.33
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 139474306) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is TYAXRGVMSNZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN10O5S/c1-22-7-5-9-26(39)34(22)46-36(53)29-20-41-38(55-29)44-30-19-31(43-23(2)42-30)47-15-17-48(18-16-47)33(51)11-3-4-14-40-27-10-6-8-24-25(27)21-49(37(24)54)28-12-13-32(50)45-35(28)52/h5-10,19-20,28,40H,3-4,11-18,21H2,1-2H3,(H,46,53)(H,45,50,52)(H,41,42,43,44).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 785.33 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139474306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).