2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

C22H23Cl3FN3O3S — CID 44934840

IUPAC2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H22Cl2FN3O3S.ClH/c23-15-5-6-18(16(24)13-15)31-14-20(29)28(8-2-7-27-9-11-30-12-10-27)22-26-21-17(25)3-1-4-19(21)32-22;/h1,3-6,13H,2,7-12,14H2;1H
InChIKeyHJKTWWLBOSPETA-UHFFFAOYSA-N
MW534.87 g/mol
LogP5.30
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride

2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44934840) has the molecular formula C22H23Cl3FN3O3S and a molecular weight of 534.87 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44934840
Molecular FormulaC22H23Cl3FN3O3S
Molecular Weight534.87 g/mol
Exact Mass533.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H22Cl2FN3O3S.ClH/c23-15-5-6-18(16(24)13-15)31-14-20(29)28(8-2-7-27-9-11-30-12-10-27)22-26-21-17(25)3-1-4-19(21)32-22;/h1,3-6,13H,2,7-12,14H2;1H
InChIKeyHJKTWWLBOSPETA-UHFFFAOYSA-N
XLogP5.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29137710
2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 25319740
2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933068
2-(4-ethoxyphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997637
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
3,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999926
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934863
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29069865
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 18581629
2-(benzenesulfonyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18581704
2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069809
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44934840) is 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is Cl.O=C(COc1ccc(Cl)cc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is HJKTWWLBOSPETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3S.ClH/c23-15-5-6-18(16(24)13-15)31-14-20(29)28(8-2-7-27-9-11-30-12-10-27)22-26-21-17(25)3-1-4-19(21)32-22;/h1,3-6,13H,2,7-12,14H2;1H.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 534.87 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44934840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).