4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide

C25H24N4O2S — CID 2463285

IUPAC4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1
InChIInChI=1S/C25H24N4O2S/c1-16-13-22(17(2)29(16)14-19-7-5-4-6-8-19)23-15-32-25(27-23)28-24(31)20-9-11-21(12-10-20)26-18(3)30/h4-13,15H,14H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyPIITVCCJJWAOHX-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.49
Rot. Bonds6

About 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide

4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2463285) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID2463285
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1
InChIInChI=1S/C25H24N4O2S/c1-16-13-22(17(2)29(16)14-19-7-5-4-6-8-19)23-15-32-25(27-23)28-24(31)20-9-11-21(12-10-20)26-18(3)30/h4-13,15H,14H2,1-3H3,(H,26,30)(H,27,28,31)
InChIKeyPIITVCCJJWAOHX-UHFFFAOYSA-N
XLogP5.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 2463285) is 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2nc(-c3cc(C)n(Cc4ccccc4)c3C)cs2)cc1.
What is the InChIKey of 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is PIITVCCJJWAOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16-13-22(17(2)29(16)14-19-7-5-4-6-8-19)23-15-32-25(27-23)28-24(31)20-9-11-21(12-10-20)26-18(3)30/h4-13,15H,14H2,1-3H3,(H,26,30)(H,27,28,31).
What are the key properties of 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide?
4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2463285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).