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

C23H27Cl2N3O2S2 — CID 44937094

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl
InChIInChI=1S/C23H26ClN3O2S2.ClH/c1-16-19(24)8-9-20-21(16)25-23(31-20)27(11-3-10-26-12-14-29-15-13-26)22(28)17-4-6-18(30-2)7-5-17;/h4-9H,3,10-15H2,1-2H3;1H
InChIKeyWHUPNKYROSCXMH-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.77
Rot. Bonds7

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44937094) has the molecular formula C23H27Cl2N3O2S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44937094
Molecular FormulaC23H27Cl2N3O2S2
Molecular Weight512.53 g/mol
Exact Mass511.09
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl
InChIInChI=1S/C23H26ClN3O2S2.ClH/c1-16-19(24)8-9-20-21(16)25-23(31-20)27(11-3-10-26-12-14-29-15-13-26)22(28)17-4-6-18(30-2)7-5-17;/h4-9H,3,10-15H2,1-2H3;1H
InChIKeyWHUPNKYROSCXMH-UHFFFAOYSA-N
XLogP5.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
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)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
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)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999816
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 29138718
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
CID 7580403
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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44937094) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is WHUPNKYROSCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2.ClH/c1-16-19(24)8-9-20-21(16)25-23(31-20)27(11-3-10-26-12-14-29-15-13-26)22(28)17-4-6-18(30-2)7-5-17;/h4-9H,3,10-15H2,1-2H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 512.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44937094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).