4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide

C21H22ClN3OS — CID 3734285

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-25(2)13-3-12-23-20(26)16-4-6-17(7-5-16)21-24-19(14-27-21)15-8-10-18(22)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyIEBUACWTCPKRKU-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.81
Rot. Bonds7

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 3734285) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID3734285
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-25(2)13-3-12-23-20(26)16-4-6-17(7-5-16)21-24-19(14-27-21)15-8-10-18(22)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyIEBUACWTCPKRKU-UHFFFAOYSA-N
XLogP4.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiazole, 27
CID 22496384
4-(2-methylthiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 73504380
2-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119106
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 16032033
2-chloro-6-fluoro-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7522100
2-chloro-6-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119113
N-(2-(2-(4-chlorophenyl)-1,3-thiazol-4-yl)ethyl)butanamide
CID 7518316
2,6-difluoro-N-(2-(2-phenylthiazol-4-yl)ethyl)benzamide
CID 16194573
3-chloro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 22583819
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclohexanecarboxamide
CID 22583820
4-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344738
3-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 84239271

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 3734285) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is IEBUACWTCPKRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-25(2)13-3-12-23-20(26)16-4-6-17(7-5-16)21-24-19(14-27-21)15-8-10-18(22)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 399.95 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 3734285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).