N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide

C26H21N3O3S — CID 46870676

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1csc(-c2ccccc2)n1
InChIInChI=1S/C26H21N3O3S/c27-24(31)23(30)21(15-17-9-3-1-4-10-17)28-25(32)20-14-8-7-13-19(20)22-16-33-26(29-22)18-11-5-2-6-12-18/h1-14,16,21H,15H2,(H2,27,31)(H,28,32)
InChIKeyLFZBGLILWDTWBK-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.87
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide (PubChem CID 46870676) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide
PubChem CID46870676
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1csc(-c2ccccc2)n1
InChIInChI=1S/C26H21N3O3S/c27-24(31)23(30)21(15-17-9-3-1-4-10-17)28-25(32)20-14-8-7-13-19(20)22-16-33-26(29-22)18-11-5-2-6-12-18/h1-14,16,21H,15H2,(H2,27,31)(H,28,32)
InChIKeyLFZBGLILWDTWBK-UHFFFAOYSA-N
XLogP3.87
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide (CID 46870676) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1csc(-c2ccccc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide?
The InChIKey is LFZBGLILWDTWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c27-24(31)23(30)21(15-17-9-3-1-4-10-17)28-25(32)20-14-8-7-13-19(20)22-16-33-26(29-22)18-11-5-2-6-12-18/h1-14,16,21H,15H2,(H2,27,31)(H,28,32).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-phenyl-1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 46870676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).