N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride

C22H25ClFN3O2S — CID 44933519

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O2S.ClH/c23-18-7-8-19-20(16-18)29-22(24-19)26(11-10-25-12-14-28-15-13-25)21(27)9-6-17-4-2-1-3-5-17;/h1-5,7-8,16H,6,9-15H2;1H
InChIKeyCLBQAFBRDCXCPF-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.16
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride (PubChem CID 44933519) has the molecular formula C22H25ClFN3O2S and a molecular weight of 449.98 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
PubChem CID44933519
Molecular FormulaC22H25ClFN3O2S
Molecular Weight449.98 g/mol
Exact Mass449.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C22H24FN3O2S.ClH/c23-18-7-8-19-20(16-18)29-22(24-19)26(11-10-25-12-14-28-15-13-25)21(27)9-6-17-4-2-1-3-5-17;/h1-5,7-8,16H,6,9-15H2;1H
InChIKeyCLBQAFBRDCXCPF-UHFFFAOYSA-N
XLogP4.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 7622738
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933274
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30461663
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997307
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138157
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 7622394
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 7622720

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride (CID 44933519) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride is Cl.O=C(CCc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride?
The InChIKey is CLBQAFBRDCXCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S.ClH/c23-18-7-8-19-20(16-18)29-22(24-19)26(11-10-25-12-14-28-15-13-25)21(27)9-6-17-4-2-1-3-5-17;/h1-5,7-8,16H,6,9-15H2;1H.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride has a molecular weight of 449.98 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 44933519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).