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

C24H20N4OS — CID 2521679

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H20N4OS/c1-16-12-21(17(2)28(16)14-19-6-4-3-5-7-19)22-15-30-24(26-22)27-23(29)20-10-8-18(13-25)9-11-20/h3-12,15H,14H2,1-2H3,(H,26,27,29)
InChIKeyYSNMPEVSRAYCLC-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.40
Rot. Bonds5

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

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide (PubChem CID 2521679) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide
PubChem CID2521679
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H20N4OS/c1-16-12-21(17(2)28(16)14-19-6-4-3-5-7-19)22-15-30-24(26-22)27-23(29)20-10-8-18(13-25)9-11-20/h3-12,15H,14H2,1-2H3,(H,26,27,29)
InChIKeyYSNMPEVSRAYCLC-UHFFFAOYSA-N
XLogP5.40
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide 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 N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide (CID 2521679) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide is Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
The InChIKey is YSNMPEVSRAYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-16-12-21(17(2)28(16)14-19-6-4-3-5-7-19)22-15-30-24(26-22)27-23(29)20-10-8-18(13-25)9-11-20/h3-12,15H,14H2,1-2H3,(H,26,27,29).
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-cyanobenzamide has a molecular weight of 412.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-cyanobenzamide is sourced from PubChem (CID 2521679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).