N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C50H63ClN10O8S — CID 129086813

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCOCCOCCOCCCCCCN4CCN(c5cc(Nc6ncc(C(=O)Nc7c(C)cccc7Cl)s6)nc(C)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H63ClN10O8S/c1-33-13-11-15-37(51)45(33)58-47(64)40-32-52-50(70-40)57-41-31-42(55-35(3)54-41)60-23-21-59(22-24-60)20-8-4-5-9-25-67-27-29-69-30-28-68-26-10-6-7-17-43(62)56-38-16-12-14-36-44(38)49(66)61(48(36)65)39-19-18-34(2)53-46(39)63/h11-16,31-32,39H,2,4-10,17-30H2,1,3H3,(H,53,63)(H,56,62)(H,58,64)(H,52,54,55,57)
InChIKeyNHEKVZVARKKOPR-UHFFFAOYSA-N
MW999.64 g/mol
LogP7.52
Rot. Bonds26

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 129086813) has the molecular formula C50H63ClN10O8S and a molecular weight of 999.64 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID129086813
Molecular FormulaC50H63ClN10O8S
Molecular Weight999.64 g/mol
Exact Mass998.42
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCOCCOCCOCCCCCCN4CCN(c5cc(Nc6ncc(C(=O)Nc7c(C)cccc7Cl)s6)nc(C)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H63ClN10O8S/c1-33-13-11-15-37(51)45(33)58-47(64)40-32-52-50(70-40)57-41-31-42(55-35(3)54-41)60-23-21-59(22-24-60)20-8-4-5-9-25-67-27-29-69-30-28-68-26-10-6-7-17-43(62)56-38-16-12-14-36-44(38)49(66)61(48(36)65)39-19-18-34(2)53-46(39)63/h11-16,31-32,39H,2,4-10,17-30H2,1,3H3,(H,53,63)(H,56,62)(H,58,64)(H,52,54,55,57)
InChIKeyNHEKVZVARKKOPR-UHFFFAOYSA-N
XLogP7.52
TPSA209.55 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.64
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-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-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 129086813) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCOCCOCCOCCCCCCN4CCN(c5cc(Nc6ncc(C(=O)Nc7c(C)cccc7Cl)s6)nc(C)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NHEKVZVARKKOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63ClN10O8S/c1-33-13-11-15-37(51)45(33)58-47(64)40-32-52-50(70-40)57-41-31-42(55-35(3)54-41)60-23-21-59(22-24-60)20-8-4-5-9-25-67-27-29-69-30-28-68-26-10-6-7-17-43(62)56-38-16-12-14-36-44(38)49(66)61(48(36)65)39-19-18-34(2)53-46(39)63/h11-16,31-32,39H,2,4-10,17-30H2,1,3H3,(H,53,63)(H,56,62)(H,58,64)(H,52,54,55,57).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 999.64 g/mol, XLogP of 7.52, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[6-[2-[2-[6-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexoxy]ethoxy]ethoxy]hexyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129086813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).