N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride

C23H28ClN3O2S2 — CID 18583395

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H27N3O2S2.ClH/c1-17-8-9-18(2)22-21(17)24-23(30-22)26(11-10-25-12-14-28-15-13-25)20(27)16-29-19-6-4-3-5-7-19;/h3-9H,10-16H2,1-2H3;1H
InChIKeySMAOQYMLMVHXIG-UHFFFAOYSA-N
MW478.08 g/mol
LogP4.79
Rot. Bonds7

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride (PubChem CID 18583395) has the molecular formula C23H28ClN3O2S2 and a molecular weight of 478.08 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
PubChem CID18583395
Molecular FormulaC23H28ClN3O2S2
Molecular Weight478.08 g/mol
Exact Mass477.13
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
SMILESCc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl
InChIInChI=1S/C23H27N3O2S2.ClH/c1-17-8-9-18(2)22-21(17)24-23(30-22)26(11-10-25-12-14-28-15-13-25)20(27)16-29-19-6-4-3-5-7-19;/h3-9H,10-16H2,1-2H3;1H
InChIKeySMAOQYMLMVHXIG-UHFFFAOYSA-N
XLogP4.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.08
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride with MolForge

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138448
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073460
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997752
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138511
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29072717
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138449
methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997857
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997458

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride (CID 18583395) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride is Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)CSc3ccccc3)nc12.Cl.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride?
The InChIKey is SMAOQYMLMVHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2.ClH/c1-17-8-9-18(2)22-21(17)24-23(30-22)26(11-10-25-12-14-28-15-13-25)20(27)16-29-19-6-4-3-5-7-19;/h3-9H,10-16H2,1-2H3;1H.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride has a molecular weight of 478.08 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 18583395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).