(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide

C25H27N5O2S — CID 153200787

IUPAC(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nccs1)N1Cc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc2C1=O
InChIInChI=1S/C25H27N5O2S/c1-17(23(31)27-25-26-9-14-33-25)30-16-20-15-19(5-8-22(20)24(30)32)18-3-6-21(7-4-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,26,27,31)/t17-/m1/s1
InChIKeyWJWIPKSIYOUNQN-QGZVFWFLSA-N
MW461.59 g/mol
LogP3.54
Rot. Bonds5

About (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide

(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 153200787) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID153200787
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1nccs1)N1Cc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc2C1=O
InChIInChI=1S/C25H27N5O2S/c1-17(23(31)27-25-26-9-14-33-25)30-16-20-15-19(5-8-22(20)24(30)32)18-3-6-21(7-4-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,26,27,31)/t17-/m1/s1
InChIKeyWJWIPKSIYOUNQN-QGZVFWFLSA-N
XLogP3.54
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 166950794
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 41312846
2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 166041916
2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 146492981
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;methane
CID 172872995
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828981
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
CID 135351539
2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 138534362
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
(2R)-2-[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 139417013
2-[5-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351561
2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 164828959

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 153200787) is (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](C(=O)Nc1nccs1)N1Cc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc2C1=O.
What is the InChIKey of (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is WJWIPKSIYOUNQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17(23(31)27-25-26-9-14-33-25)30-16-20-15-19(5-8-22(20)24(30)32)18-3-6-21(7-4-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,26,27,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 461.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 153200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).