N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

C21H25ClFN3OS — CID 12006160

IUPACN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C21H24FN3OS.ClH/c1-24(2)13-6-14-25(20(26)12-9-16-7-4-3-5-8-16)21-23-18-11-10-17(22)15-19(18)27-21;/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3;1H
InChIKeyVQTLFPGFOZMOPX-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.77
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 12006160) has the molecular formula C21H25ClFN3OS and a molecular weight of 421.97 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID12006160
Molecular FormulaC21H25ClFN3OS
Molecular Weight421.97 g/mol
Exact Mass421.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C21H24FN3OS.ClH/c1-24(2)13-6-14-25(20(26)12-9-16-7-4-3-5-8-16)21-23-18-11-10-17(22)15-19(18)27-21;/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3;1H
InChIKeyVQTLFPGFOZMOPX-UHFFFAOYSA-N
XLogP4.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 12006160) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is VQTLFPGFOZMOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS.ClH/c1-24(2)13-6-14-25(20(26)12-9-16-7-4-3-5-8-16)21-23-18-11-10-17(22)15-19(18)27-21;/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 12006160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).