N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C22H24Cl2FN3O2S — CID 44936971

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(F)c3)nc12.Cl
InChIInChI=1S/C22H23ClFN3O2S.ClH/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-3-8-26-10-12-29-13-11-26)21(28)16-4-2-5-17(24)14-16;/h2,4-7,14H,3,8-13H2,1H3;1H
InChIKeyXWQQGUXJJOFBOB-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.19
Rot. Bonds6

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44936971) has the molecular formula C22H24Cl2FN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44936971
Molecular FormulaC22H24Cl2FN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.10
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(F)c3)nc12.Cl
InChIInChI=1S/C22H23ClFN3O2S.ClH/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-3-8-26-10-12-29-13-11-26)21(28)16-4-2-5-17(24)14-16;/h2,4-7,14H,3,8-13H2,1H3;1H
InChIKeyXWQQGUXJJOFBOB-UHFFFAOYSA-N
XLogP5.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 29138709
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937094
4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 18583482
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069208
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073622
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43997568
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44936971) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(F)c3)nc12.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is XWQQGUXJJOFBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2S.ClH/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-3-8-26-10-12-29-13-11-26)21(28)16-4-2-5-17(24)14-16;/h2,4-7,14H,3,8-13H2,1H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 484.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44936971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).