2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C24H30N3O2S+ — CID 8670703

IUPAC2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(C)cccc3s2)c(C)c1
InChIInChI=1S/C24H29N3O2S/c1-17-8-9-20(19(3)16-17)23(28)27(11-5-10-26-12-14-29-15-13-26)24-25-22-18(2)6-4-7-21(22)30-24/h4,6-9,16H,5,10-15H2,1-3H3/p+1
InChIKeyFYXNYQBYRQTIBX-UHFFFAOYSA-O
MW424.59 g/mol
LogP3.17
Rot. Bonds6

About 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 8670703) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID8670703
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Name2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(C)cccc3s2)c(C)c1
InChIInChI=1S/C24H29N3O2S/c1-17-8-9-20(19(3)16-17)23(28)27(11-5-10-26-12-14-29-15-13-26)24-25-22-18(2)6-4-7-21(22)30-24/h4,6-9,16H,5,10-15H2,1-3H3/p+1
InChIKeyFYXNYQBYRQTIBX-UHFFFAOYSA-O
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide with MolForge

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Related Compounds

4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615533
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698536
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
N-[2-(diethylamino)ethyl]-2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511519
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698505
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934888
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7622363
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 41109334
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615555
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622408
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7615737
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946411

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The IUPAC name of 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 8670703) is 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is Cc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(C)cccc3s2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is FYXNYQBYRQTIBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-17-8-9-20(19(3)16-17)23(28)27(11-5-10-26-12-14-29-15-13-26)24-25-22-18(2)6-4-7-21(22)30-24/h4,6-9,16H,5,10-15H2,1-3H3/p+1.
What are the key properties of 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 424.59 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 8670703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).