N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C40H45ClN10O4S — CID 168901912

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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)CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C40H45ClN10O4S/c1-24-5-3-6-31(41)37(24)47-39(55)32-21-42-40(56-32)45-33-20-34(44-25(2)43-33)48-15-17-49(18-16-48)36(53)7-4-14-50-22-29-19-28(50)23-51(29)27-10-8-26(9-11-27)30-12-13-35(52)46-38(30)54/h3,5-6,8-11,20-21,28-30H,4,7,12-19,22-23H2,1-2H3,(H,47,55)(H,46,52,54)(H,42,43,44,45)
InChIKeyPAIIRGWFQSXYCB-UHFFFAOYSA-N
MW797.39 g/mol
LogP5.11
Rot. Bonds11

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168901912) has the molecular formula C40H45ClN10O4S and a molecular weight of 797.39 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168901912
Molecular FormulaC40H45ClN10O4S
Molecular Weight797.39 g/mol
Exact Mass796.30
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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)CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
InChIInChI=1S/C40H45ClN10O4S/c1-24-5-3-6-31(41)37(24)47-39(55)32-21-42-40(56-32)45-33-20-34(44-25(2)43-33)48-15-17-49(18-16-48)36(53)7-4-14-50-22-29-19-28(50)23-51(29)27-10-8-26(9-11-27)30-12-13-35(52)46-38(30)54/h3,5-6,8-11,20-21,28-30H,4,7,12-19,22-23H2,1-2H3,(H,47,55)(H,46,52,54)(H,42,43,44,45)
InChIKeyPAIIRGWFQSXYCB-UHFFFAOYSA-N
XLogP5.11
TPSA156.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.39
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168901912) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]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)CCCN3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is PAIIRGWFQSXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN10O4S/c1-24-5-3-6-31(41)37(24)47-39(55)32-21-42-40(56-32)45-33-20-34(44-25(2)43-33)48-15-17-49(18-16-48)36(53)7-4-14-50-22-29-19-28(50)23-51(29)27-10-8-26(9-11-27)30-12-13-35(52)46-38(30)54/h3,5-6,8-11,20-21,28-30H,4,7,12-19,22-23H2,1-2H3,(H,47,55)(H,46,52,54)(H,42,43,44,45).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 797.39 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 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-[4-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168901912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).