2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C32H26FN7O6S — CID 172610373

IUPAC2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(N2Cc3cc(CNc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H26FN7O6S/c33-20-5-7-24(41)22(13-20)27(28(43)37-31-34-9-11-47-31)38-15-18-2-1-3-23(26(18)30(38)45)35-14-17-4-6-21-19(12-17)16-40(29(21)44)39-10-8-25(42)36-32(39)46/h1-7,9,11-13,27,35,41H,8,10,14-16H2,(H,34,37,43)(H,36,42,46)
InChIKeyMKTCJJRGDZNOTR-UHFFFAOYSA-N
MW655.67 g/mol
LogP3.75
Rot. Bonds8

About 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 172610373) has the molecular formula C32H26FN7O6S and a molecular weight of 655.67 g/mol. Its IUPAC name is 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID172610373
Molecular FormulaC32H26FN7O6S
Molecular Weight655.67 g/mol
Exact Mass655.16
IUPAC Name2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(N2Cc3cc(CNc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C32H26FN7O6S/c33-20-5-7-24(41)22(13-20)27(28(43)37-31-34-9-11-47-31)38-15-18-2-1-3-23(26(18)30(38)45)35-14-17-4-6-21-19(12-17)16-40(29(21)44)39-10-8-25(42)36-32(39)46/h1-7,9,11-13,27,35,41H,8,10,14-16H2,(H,34,37,43)(H,36,42,46)
InChIKeyMKTCJJRGDZNOTR-UHFFFAOYSA-N
XLogP3.75
TPSA164.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.67
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 172610373) is 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCN(N2Cc3cc(CNc4cccc5c4C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MKTCJJRGDZNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN7O6S/c33-20-5-7-24(41)22(13-20)27(28(43)37-31-34-9-11-47-31)38-15-18-2-1-3-23(26(18)30(38)45)35-14-17-4-6-21-19(12-17)16-40(29(21)44)39-10-8-25(42)36-32(39)46/h1-7,9,11-13,27,35,41H,8,10,14-16H2,(H,34,37,43)(H,36,42,46).
What are the key properties of 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 655.67 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 172610373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).