3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C22H29N4OS+ — CID 7162474

IUPAC3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C22H28N4OS/c1-16-7-12-19-20(15-16)28-22(23-19)26(14-6-13-24(2)3)21(27)17-8-10-18(11-9-17)25(4)5/h7-12,15H,6,13-14H2,1-5H3/p+1
InChIKeyHLEQKXBTAWZBOO-UHFFFAOYSA-O
MW397.57 g/mol
LogP2.85
Rot. Bonds7

About 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7162474) has the molecular formula C22H29N4OS+ and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7162474
Molecular FormulaC22H29N4OS+
Molecular Weight397.57 g/mol
Exact Mass397.21
IUPAC Name3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C22H28N4OS/c1-16-7-12-19-20(15-16)28-22(23-19)26(14-6-13-24(2)3)21(27)17-8-10-18(11-9-17)25(4)5/h7-12,15H,6,13-14H2,1-5H3/p+1
InChIKeyHLEQKXBTAWZBOO-UHFFFAOYSA-O
XLogP2.85
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208586
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
CID 7208577
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208561
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7162474) is 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc(N(C)C)cc3)sc2c1.
What is the InChIKey of 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is HLEQKXBTAWZBOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4OS/c1-16-7-12-19-20(15-16)28-22(23-19)26(14-6-13-24(2)3)21(27)17-8-10-18(11-9-17)25(4)5/h7-12,15H,6,13-14H2,1-5H3/p+1.
What are the key properties of 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 397.57 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7162474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).