4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C21H24ClN3O2S — CID 7512370

IUPAC4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H24ClN3O2S/c1-4-27-17-7-5-8-18-19(17)23-21(28-18)25(14-6-13-24(2)3)20(26)15-9-11-16(22)12-10-15/h5,7-12H,4,6,13-14H2,1-3H3
InChIKeyRRTBVHPTLOCOND-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.95
Rot. Bonds8

About 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7512370) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID7512370
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C21H24ClN3O2S/c1-4-27-17-7-5-8-18-19(17)23-21(28-18)25(14-6-13-24(2)3)20(26)15-9-11-16(22)12-10-15/h5,7-12H,4,6,13-14H2,1-3H3
InChIKeyRRTBVHPTLOCOND-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 7512408
4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963870
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963869
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44930329

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 7512370) is 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RRTBVHPTLOCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-4-27-17-7-5-8-18-19(17)23-21(28-18)25(14-6-13-24(2)3)20(26)15-9-11-16(22)12-10-15/h5,7-12H,4,6,13-14H2,1-3H3.
What are the key properties of 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 417.96 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7512370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).