N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C28H25N3O4S — CID 2543945

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4cc(C)n(Cc5ccccc5)c4C)cs3)ccc12
InChIInChI=1S/C28H25N3O4S/c1-17-11-27(33)35-25-13-21(9-10-22(17)25)34-15-26(32)30-28-29-24(16-36-28)23-12-18(2)31(19(23)3)14-20-7-5-4-6-8-20/h4-13,16H,14-15H2,1-3H3,(H,29,30,32)
InChIKeyAYJLJBGLJBFFOG-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.71
Rot. Bonds7

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 2543945) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID2543945
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4cc(C)n(Cc5ccccc5)c4C)cs3)ccc12
InChIInChI=1S/C28H25N3O4S/c1-17-11-27(33)35-25-13-21(9-10-22(17)25)34-15-26(32)30-28-29-24(16-36-28)23-12-18(2)31(19(23)3)14-20-7-5-4-6-8-20/h4-13,16H,14-15H2,1-3H3,(H,29,30,32)
InChIKeyAYJLJBGLJBFFOG-UHFFFAOYSA-N
XLogP5.71
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 2451829
N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2452631
2-(4-chloro-3-methylphenoxy)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 16547898
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738431
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11918014
N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2430791
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 19214352

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 2543945) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4cc(C)n(Cc5ccccc5)c4C)cs3)ccc12.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is AYJLJBGLJBFFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-17-11-27(33)35-25-13-21(9-10-22(17)25)34-15-26(32)30-28-29-24(16-36-28)23-12-18(2)31(19(23)3)14-20-7-5-4-6-8-20/h4-13,16H,14-15H2,1-3H3,(H,29,30,32).
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 499.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 2543945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).