2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide

C16H22N4OS — CID 119835673

IUPAC2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCN(CCCNC(=O)c1csc(CN)n1)Cc1ccccc1
InChIInChI=1S/C16H22N4OS/c1-20(11-13-6-3-2-4-7-13)9-5-8-18-16(21)14-12-22-15(10-17)19-14/h2-4,6-7,12H,5,8-11,17H2,1H3,(H,18,21)
InChIKeyOLRHTVGRQSFSLU-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.85
Rot. Bonds8

About 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 119835673) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID119835673
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCN(CCCNC(=O)c1csc(CN)n1)Cc1ccccc1
InChIInChI=1S/C16H22N4OS/c1-20(11-13-6-3-2-4-7-13)9-5-8-18-16(21)14-12-22-15(10-17)19-14/h2-4,6-7,12H,5,8-11,17H2,1H3,(H,18,21)
InChIKeyOLRHTVGRQSFSLU-UHFFFAOYSA-N
XLogP1.85
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-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

Related Compounds

2-(aminomethyl)-N-[3-[benzyl(methyl)amino]butyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119899248
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-(aminomethyl)-N-[3-(N-ethylanilino)propyl]-1,3-thiazole-4-carboxamide
CID 119835722
2-(aminomethyl)-N-(3-anilinopropyl)-1,3-thiazole-4-carboxamide
CID 119867801
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide
CID 110465250
N-(3-aminopropyl)-2-benzyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119405606
2-(aminomethyl)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 83109262
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(aminomethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119688844
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide (CID 119835673) is 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide is CN(CCCNC(=O)c1csc(CN)n1)Cc1ccccc1.
What is the InChIKey of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OLRHTVGRQSFSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-20(11-13-6-3-2-4-7-13)9-5-8-18-16(21)14-12-22-15(10-17)19-14/h2-4,6-7,12H,5,8-11,17H2,1H3,(H,18,21).
What are the key properties of 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-[benzyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).