N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C25H25N3O4S — CID 55382337

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16(29)26-13-5-6-17-9-11-18(12-10-17)21-15-33-24(27-21)28-23(31)25(2)14-19-7-3-4-8-20(19)22(30)32-25/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,29)(H,27,28,31)
InChIKeyXEKRKEIPAKVABK-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.99
Rot. Bonds7

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55382337) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55382337
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16(29)26-13-5-6-17-9-11-18(12-10-17)21-15-33-24(27-21)28-23(31)25(2)14-19-7-3-4-8-20(19)22(30)32-25/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,29)(H,27,28,31)
InChIKeyXEKRKEIPAKVABK-UHFFFAOYSA-N
XLogP3.99
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42916668
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 55495057
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(2-oxo-1-pyridinyl)propanamide
CID 78863437
4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 112773146
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46820400
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 119271989
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 112773417

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55382337) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is XEKRKEIPAKVABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16(29)26-13-5-6-17-9-11-18(12-10-17)21-15-33-24(27-21)28-23(31)25(2)14-19-7-3-4-8-20(19)22(30)32-25/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,29)(H,27,28,31).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55382337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).