N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

C13H15N3OS — CID 63024056

IUPACN-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(c1cccc(N)c1)N(C)C(=O)c1cscn1
InChIInChI=1S/C13H15N3OS/c1-9(10-4-3-5-11(14)6-10)16(2)13(17)12-7-18-8-15-12/h3-9H,14H2,1-2H3
InChIKeyGPNHLZHZVZKEPW-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.56
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 63024056) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID63024056
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(c1cccc(N)c1)N(C)C(=O)c1cscn1
InChIInChI=1S/C13H15N3OS/c1-9(10-4-3-5-11(14)6-10)16(2)13(17)12-7-18-8-15-12/h3-9H,14H2,1-2H3
InChIKeyGPNHLZHZVZKEPW-UHFFFAOYSA-N
XLogP2.56
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide 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-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 63024056) is N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is CC(c1cccc(N)c1)N(C)C(=O)c1cscn1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is GPNHLZHZVZKEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(10-4-3-5-11(14)6-10)16(2)13(17)12-7-18-8-15-12/h3-9H,14H2,1-2H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 63024056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).