N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C22H25ClFN3O2S2 — CID 44935782

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H24FN3O2S2.ClH/c1-29-18-6-3-16(4-7-18)21(27)26(10-2-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyPQAVURIRSPULNT-UHFFFAOYSA-N
MW482.05 g/mol
LogP4.95
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935782) has the molecular formula C22H25ClFN3O2S2 and a molecular weight of 482.05 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44935782
Molecular FormulaC22H25ClFN3O2S2
Molecular Weight482.05 g/mol
Exact Mass481.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H24FN3O2S2.ClH/c1-29-18-6-3-16(4-7-18)21(27)26(10-2-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyPQAVURIRSPULNT-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071679
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935685
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999090
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29071519
4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947487
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999099
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935782) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is PQAVURIRSPULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2.ClH/c1-29-18-6-3-16(4-7-18)21(27)26(10-2-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22;/h3-8,15H,2,9-14H2,1H3;1H.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 482.05 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).