N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C49H77ClN10O15S — CID 166740249

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIInChI=1S/C49H77ClN10O15S/c1-39-5-4-6-41(50)47(39)58-48(63)42-36-54-49(76-42)57-43-35-44(56-40(2)55-43)60-11-9-59(10-12-60)37-45(61)52-7-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-8-53-46(62)38-75-51-3/h4-6,35-36H,3,7-34,37-38H2,1-2H3,(H,52,61)(H,53,62)(H,58,63)(H,54,55,56,57)
InChIKeyPHKQIPHWQDHJTQ-UHFFFAOYSA-N
MW1113.73 g/mol
LogP2.37
Rot. Bonds46

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 166740249) has the molecular formula C49H77ClN10O15S and a molecular weight of 1113.73 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID166740249
Molecular FormulaC49H77ClN10O15S
Molecular Weight1113.73 g/mol
Exact Mass1112.50
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIInChI=1S/C49H77ClN10O15S/c1-39-5-4-6-41(50)47(39)58-48(63)42-36-54-49(76-42)57-43-35-44(56-40(2)55-43)60-11-9-59(10-12-60)37-45(61)52-7-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-8-53-46(62)38-75-51-3/h4-6,35-36H,3,7-34,37-38H2,1-2H3,(H,52,61)(H,53,62)(H,58,63)(H,54,55,56,57)
InChIKeyPHKQIPHWQDHJTQ-UHFFFAOYSA-N
XLogP2.37
TPSA267.60 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.73
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-[[6-[4-[2-[2-[2-(chloroamino)ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 163635773
2-[2-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium
CID 162466076
2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethanesulfonic acid
CID 11854272
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 123321796
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(methylaminomethoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 144687997
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 139482965
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
2-[[6-[4-[2-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 88570502
2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 155202592
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 168942925
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[hydroxy(dimethyl)silyl]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 164792990
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144702960

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 166740249) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is PHKQIPHWQDHJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H77ClN10O15S/c1-39-5-4-6-41(50)47(39)58-48(63)42-36-54-49(76-42)57-43-35-44(56-40(2)55-43)60-11-9-59(10-12-60)37-45(61)52-7-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-34-32-73-30-28-71-26-24-69-22-20-67-18-16-65-14-8-53-46(62)38-75-51-3/h4-6,35-36H,3,7-34,37-38H2,1-2H3,(H,52,61)(H,53,62)(H,58,63)(H,54,55,56,57).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1113.73 g/mol, XLogP of 2.37, 46 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(methylideneamino)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).