N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

C25H31N3O2S2 — CID 29070715

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C25H31N3O2S2/c1-3-19-6-11-22-23(18-19)32-25(26-22)28(13-5-12-27-14-16-30-17-15-27)24(29)20-7-9-21(10-8-20)31-4-2/h6-11,18H,3-5,12-17H2,1-2H3
InChIKeyCEMRJTAQWYAOBC-UHFFFAOYSA-N
MW469.68 g/mol
LogP5.34
Rot. Bonds9

About N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29070715) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29070715
Molecular FormulaC25H31N3O2S2
Molecular Weight469.68 g/mol
Exact Mass469.19
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C25H31N3O2S2/c1-3-19-6-11-22-23(18-19)32-25(26-22)28(13-5-12-27-14-16-30-17-15-27)24(29)20-7-9-21(10-8-20)31-4-2/h6-11,18H,3-5,12-17H2,1-2H3
InChIKeyCEMRJTAQWYAOBC-UHFFFAOYSA-N
XLogP5.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzoyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998855
4-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070618
N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138107
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29070615
4-(dipropylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998861
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)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935782
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070698
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44933280
N-(6-ethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137866

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29070715) is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is CCSc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(CC)cc3s2)cc1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is CEMRJTAQWYAOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-3-19-6-11-22-23(18-19)32-25(26-22)28(13-5-12-27-14-16-30-17-15-27)24(29)20-7-9-21(10-8-20)31-4-2/h6-11,18H,3-5,12-17H2,1-2H3.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 469.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29070715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).