N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

C24H30N3O2S+ — CID 8698505

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCCc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C)cc3C)sc2c1
InChIInChI=1S/C24H29N3O2S/c1-4-19-6-8-21-22(16-19)30-24(25-21)27(10-9-26-11-13-29-14-12-26)23(28)20-7-5-17(2)15-18(20)3/h5-8,15-16H,4,9-14H2,1-3H3/p+1
InChIKeyHXSFJHDXFZOXOM-UHFFFAOYSA-O
MW424.59 g/mol
LogP3.04
Rot. Bonds6

About N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 8698505) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID8698505
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCCc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C)cc3C)sc2c1
InChIInChI=1S/C24H29N3O2S/c1-4-19-6-8-21-22(16-19)30-24(25-21)27(10-9-26-11-13-29-14-12-26)23(28)20-7-5-17(2)15-18(20)3/h5-8,15-16H,4,9-14H2,1-3H3/p+1
InChIKeyHXSFJHDXFZOXOM-UHFFFAOYSA-O
XLogP3.04
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide with MolForge

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622622
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698536
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 8670703
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138027
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626317
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-dimethylbenzamide
CID 7510615
2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278703
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622695
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 8698505) is N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is CCc1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C)cc3C)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is HXSFJHDXFZOXOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-4-19-6-8-21-22(16-19)30-24(25-21)27(10-9-26-11-13-29-14-12-26)23(28)20-7-5-17(2)15-18(20)3/h5-8,15-16H,4,9-14H2,1-3H3/p+1.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 424.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 8698505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).