2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C54H46N8O4S2 — CID 138523278

IUPAC2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2cc(-c3ccccc3)ccc2C1=O.O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C29H27N5O2S.C25H19N3O2S/c35-27(32-29-31-14-17-37-29)26(21-4-2-1-3-5-21)34-19-23-7-6-22(18-25(23)28(34)36)20-8-10-24(11-9-20)33-15-12-30-13-16-33;29-23(27-25-26-13-14-31-25)22(18-9-5-2-6-10-18)28-16-20-15-19(11-12-21(20)24(28)30)17-7-3-1-4-8-17/h1-11,14,17-18,26,30H,12-13,15-16,19H2,(H,31,32,35);1-15,22H,16H2,(H,26,27,29)
InChIKeyCOBOHHHJZNHJPV-UHFFFAOYSA-N
MW935.15 g/mol
LogP9.70
Rot. Bonds11

About 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138523278) has the molecular formula C54H46N8O4S2 and a molecular weight of 935.15 g/mol. Its IUPAC name is 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138523278
Molecular FormulaC54H46N8O4S2
Molecular Weight935.15 g/mol
Exact Mass934.31
IUPAC Name2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ccccc1)N1Cc2cc(-c3ccccc3)ccc2C1=O.O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C29H27N5O2S.C25H19N3O2S/c35-27(32-29-31-14-17-37-29)26(21-4-2-1-3-5-21)34-19-23-7-6-22(18-25(23)28(34)36)20-8-10-24(11-9-20)33-15-12-30-13-16-33;29-23(27-25-26-13-14-31-25)22(18-9-5-2-6-10-18)28-16-20-15-19(11-12-21(20)24(28)30)17-7-3-1-4-8-17/h1-11,14,17-18,26,30H,12-13,15-16,19H2,(H,31,32,35);1-15,22H,16H2,(H,26,27,29)
InChIKeyCOBOHHHJZNHJPV-UHFFFAOYSA-N
XLogP9.70
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138523278) is 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ccccc1)N1Cc2cc(-c3ccccc3)ccc2C1=O.O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is COBOHHHJZNHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S.C25H19N3O2S/c35-27(32-29-31-14-17-37-29)26(21-4-2-1-3-5-21)34-19-23-7-6-22(18-25(23)28(34)36)20-8-10-24(11-9-20)33-15-12-30-13-16-33;29-23(27-25-26-13-14-31-25)22(18-9-5-2-6-10-18)28-16-20-15-19(11-12-21(20)24(28)30)17-7-3-1-4-8-17/h1-11,14,17-18,26,30H,12-13,15-16,19H2,(H,31,32,35);1-15,22H,16H2,(H,26,27,29).
What are the key properties of 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 935.15 g/mol, XLogP of 9.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6-phenyl-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).