N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C36H40ClN9O5S — CID 168902020

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C36H40ClN9O5S/c1-22-5-3-6-27(37)33(22)44-35(50)28-20-39-36(52-28)42-29-19-30(41-23(2)40-29)46-17-15-45(16-18-46)14-4-13-38-32(48)21-51-25-9-7-24(8-10-25)26-11-12-31(47)43-34(26)49/h3,5-10,19-20,26H,4,11-18,21H2,1-2H3,(H,38,48)(H,44,50)(H,43,47,49)(H,39,40,41,42)
InChIKeyAJNQGWOQPRWRML-UHFFFAOYSA-N
MW746.29 g/mol
LogP4.43
Rot. Bonds13

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902020) has the molecular formula C36H40ClN9O5S and a molecular weight of 746.29 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168902020
Molecular FormulaC36H40ClN9O5S
Molecular Weight746.29 g/mol
Exact Mass745.26
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C36H40ClN9O5S/c1-22-5-3-6-27(37)33(22)44-35(50)28-20-39-36(52-28)42-29-19-30(41-23(2)40-29)46-17-15-45(16-18-46)14-4-13-38-32(48)21-51-25-9-7-24(8-10-25)26-11-12-31(47)43-34(26)49/h3,5-10,19-20,26H,4,11-18,21H2,1-2H3,(H,38,48)(H,44,50)(H,43,47,49)(H,39,40,41,42)
InChIKeyAJNQGWOQPRWRML-UHFFFAOYSA-N
XLogP4.43
TPSA170.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.29
LogP ≤ 54.43
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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902020) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is AJNQGWOQPRWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN9O5S/c1-22-5-3-6-27(37)33(22)44-35(50)28-20-39-36(52-28)42-29-19-30(41-23(2)40-29)46-17-15-45(16-18-46)14-4-13-38-32(48)21-51-25-9-7-24(8-10-25)26-11-12-31(47)43-34(26)49/h3,5-10,19-20,26H,4,11-18,21H2,1-2H3,(H,38,48)(H,44,50)(H,43,47,49)(H,39,40,41,42).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 746.29 g/mol, XLogP of 4.43, 13 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-[3-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).