2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C30H29N5O2S — CID 135351555

IUPAC2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C30H29N5O2S/c1-33-14-16-34(17-15-33)25-11-9-21(10-12-25)23-7-8-24-20-35(29(37)26(24)19-23)27(22-5-3-2-4-6-22)28(36)32-30-31-13-18-38-30/h2-13,18-19,27H,14-17,20H2,1H3,(H,31,32,36)
InChIKeyUIDGXWIZPIIJMM-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.90
Rot. Bonds6

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

2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135351555) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135351555
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C30H29N5O2S/c1-33-14-16-34(17-15-33)25-11-9-21(10-12-25)23-7-8-24-20-35(29(37)26(24)19-23)27(22-5-3-2-4-6-22)28(36)32-30-31-13-18-38-30/h2-13,18-19,27H,14-17,20H2,1H3,(H,31,32,36)
InChIKeyUIDGXWIZPIIJMM-UHFFFAOYSA-N
XLogP4.90
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 135351555) is 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.
What is the InChIKey of 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UIDGXWIZPIIJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-33-14-16-34(17-15-33)25-11-9-21(10-12-25)23-7-8-24-20-35(29(37)26(24)19-23)27(22-5-3-2-4-6-22)28(36)32-30-31-13-18-38-30/h2-13,18-19,27H,14-17,20H2,1H3,(H,31,32,36).
What are the key properties of 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 523.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135351555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).