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

C29H28FN5O4S — CID 146493024

IUPAC2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(NCCN)cc3)cc2C1=O
InChIInChI=1S/C29H28FN5O4S/c1-38-17-39-25-9-6-21(30)15-24(25)26(27(36)34-29-33-12-13-40-29)35-16-20-3-2-19(14-23(20)28(35)37)18-4-7-22(8-5-18)32-11-10-31/h2-9,12-15,26,32H,10-11,16-17,31H2,1H3,(H,33,34,36)
InChIKeyWGRQOBWHUCMRMH-UHFFFAOYSA-N
MW561.64 g/mol
LogP4.64
Rot. Bonds11

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

2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 146493024) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID146493024
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(NCCN)cc3)cc2C1=O
InChIInChI=1S/C29H28FN5O4S/c1-38-17-39-25-9-6-21(30)15-24(25)26(27(36)34-29-33-12-13-40-29)35-16-20-3-2-19(14-23(20)28(35)37)18-4-7-22(8-5-18)32-11-10-31/h2-9,12-15,26,32H,10-11,16-17,31H2,1H3,(H,33,34,36)
InChIKeyWGRQOBWHUCMRMH-UHFFFAOYSA-N
XLogP4.64
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide (CID 146493024) is 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide is COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(NCCN)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WGRQOBWHUCMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-38-17-39-25-9-6-21(30)15-24(25)26(27(36)34-29-33-12-13-40-29)35-16-20-3-2-19(14-23(20)28(35)37)18-4-7-22(8-5-18)32-11-10-31/h2-9,12-15,26,32H,10-11,16-17,31H2,1H3,(H,33,34,36).
What are the key properties of 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 561.64 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-aminoethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146493024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).