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

C39H46ClN9O3S — CID 168902250

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCN3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)n1
InChIInChI=1S/C39H46ClN9O3S/c1-25-5-3-6-31(40)36(25)46-38(52)32-24-41-39(53-32)44-33-23-34(43-26(2)42-33)49-21-19-48(20-22-49)16-4-15-47-17-13-28(14-18-47)27-7-9-29(10-8-27)30-11-12-35(50)45-37(30)51/h3,5-10,23-24,28,30H,4,11-22H2,1-2H3,(H,46,52)(H,45,50,51)(H,41,42,43,44)
InChIKeyBLZCIKKOCYPIFK-UHFFFAOYSA-N
MW756.38 g/mol
LogP6.11
Rot. Bonds11

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902250) has the molecular formula C39H46ClN9O3S and a molecular weight of 756.38 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID168902250
Molecular FormulaC39H46ClN9O3S
Molecular Weight756.38 g/mol
Exact Mass755.31
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCN3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)n1
InChIInChI=1S/C39H46ClN9O3S/c1-25-5-3-6-31(40)36(25)46-38(52)32-24-41-39(53-32)44-33-23-34(43-26(2)42-33)49-21-19-48(20-22-49)16-4-15-47-17-13-28(14-18-47)27-7-9-29(10-8-27)30-11-12-35(50)45-37(30)51/h3,5-10,23-24,28,30H,4,11-22H2,1-2H3,(H,46,52)(H,45,50,51)(H,41,42,43,44)
InChIKeyBLZCIKKOCYPIFK-UHFFFAOYSA-N
XLogP6.11
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.38
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902250) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]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(CCCN3CCC(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is BLZCIKKOCYPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClN9O3S/c1-25-5-3-6-31(40)36(25)46-38(52)32-24-41-39(53-32)44-33-23-34(43-26(2)42-33)49-21-19-48(20-22-49)16-4-15-47-17-13-28(14-18-47)27-7-9-29(10-8-27)30-11-12-35(50)45-37(30)51/h3,5-10,23-24,28,30H,4,11-22H2,1-2H3,(H,46,52)(H,45,50,51)(H,41,42,43,44).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 756.38 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).