4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide

C16H21N3OS2 — CID 56790596

IUPAC4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)NCCCSc2nccs2)cc1
InChIInChI=1S/C16H21N3OS2/c1-19(2)12-13-4-6-14(7-5-13)15(20)17-8-3-10-21-16-18-9-11-22-16/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,17,20)
InChIKeyCQWUPKRVWDUVHG-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.12
Rot. Bonds8

About 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide

4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide (PubChem CID 56790596) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide
PubChem CID56790596
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)NCCCSc2nccs2)cc1
InChIInChI=1S/C16H21N3OS2/c1-19(2)12-13-4-6-14(7-5-13)15(20)17-8-3-10-21-16-18-9-11-22-16/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,17,20)
InChIKeyCQWUPKRVWDUVHG-UHFFFAOYSA-N
XLogP3.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide 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

4-[(dimethylamino)methyl]-N-(3-hydroxypropyl)benzamide
CID 43500357
N-butyl-4-(1,3-thiazol-2-yl)benzamide
CID 110690289
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
N-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]quinoxaline-6-carboxamide
CID 166286953
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 113241891
2-[[4-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
CID 43357483
2-[2-[[4-[(dimethylamino)methyl]benzoyl]amino]ethoxy]acetic acid
CID 79469254
2-(2-methylprop-2-enyl)-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111812278
N-(3-pyridin-4-ylsulfanylpropyl)pyridine-4-carboxamide
CID 67740105
N-[3-(dimethylamino)propyl]pyridine-4-carboxamide;hydrochloride
CID 110755338

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide (CID 56790596) is 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide is CN(C)Cc1ccc(C(=O)NCCCSc2nccs2)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide?
The InChIKey is CQWUPKRVWDUVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-19(2)12-13-4-6-14(7-5-13)15(20)17-8-3-10-21-16-18-9-11-22-16/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,17,20).
What are the key properties of 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide?
4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide has a molecular weight of 335.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide is sourced from PubChem (CID 56790596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).