N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

C22H24ClN3O2S2 — CID 29159631

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-15-13-17(23)14-19-20(15)24-22(30-19)26(8-7-25-9-11-28-12-10-25)21(27)16-3-5-18(29-2)6-4-16/h3-6,13-14H,7-12H2,1-2H3
InChIKeyFLLDOPOOIPVWCX-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.96
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29159631) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29159631
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-15-13-17(23)14-19-20(15)24-22(30-19)26(8-7-25-9-11-28-12-10-25)21(27)16-3-5-18(29-2)6-4-16/h3-6,13-14H,7-12H2,1-2H3
InChIKeyFLLDOPOOIPVWCX-UHFFFAOYSA-N
XLogP4.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159639
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43963222
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide
CID 43963282
4-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929334
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44903419
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929342
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929387

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29159631) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is CSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is FLLDOPOOIPVWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-15-13-17(23)14-19-20(15)24-22(30-19)26(8-7-25-9-11-28-12-10-25)21(27)16-3-5-18(29-2)6-4-16/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 462.04 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29159631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).