N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

C24H31N3O3S2 — CID 41045691

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12
InChIInChI=1S/C24H31N3O3S2/c1-5-18-10-9-11-21-22(18)25-24(31-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)32(29,30)8-4/h9-15H,5-8,16-17H2,1-4H3
InChIKeyRMOKZBVEWGMTBJ-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.64
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (PubChem CID 41045691) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
PubChem CID41045691
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12
InChIInChI=1S/C24H31N3O3S2/c1-5-18-10-9-11-21-22(18)25-24(31-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)32(29,30)8-4/h9-15H,5-8,16-17H2,1-4H3
InChIKeyRMOKZBVEWGMTBJ-UHFFFAOYSA-N
XLogP4.64
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 43962792
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44928636
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
CID 44928175
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823032
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838606
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946492
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 43962789
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (CID 41045691) is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is CCc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The InChIKey is RMOKZBVEWGMTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-5-18-10-9-11-21-22(18)25-24(31-21)27(17-16-26(6-2)7-3)23(28)19-12-14-20(15-13-19)32(29,30)8-4/h9-15H,5-8,16-17H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide has a molecular weight of 473.66 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 41045691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).