2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium

C22H28N3OS+ — CID 7510746

IUPAC2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)c(C)ccc3s2)cc1C
InChIInChI=1S/C22H27N3OS/c1-14-7-9-18(13-16(14)3)21(26)25(12-11-24(5)6)22-23-20-17(4)15(2)8-10-19(20)27-22/h7-10,13H,11-12H2,1-6H3/p+1
InChIKeyCMWWZHBEQKFXEN-UHFFFAOYSA-O
MW382.55 g/mol
LogP3.32
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7510746) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7510746
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)c(C)ccc3s2)cc1C
InChIInChI=1S/C22H27N3OS/c1-14-7-9-18(13-16(14)3)21(26)25(12-11-24(5)6)22-23-20-17(4)15(2)8-10-19(20)27-22/h7-10,13H,11-12H2,1-6H3/p+1
InChIKeyCMWWZHBEQKFXEN-UHFFFAOYSA-O
XLogP3.32
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510757
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7590418
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41344386
2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43961113
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208930

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (CID 7510746) is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)c(C)ccc3s2)cc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is CMWWZHBEQKFXEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-14-7-9-18(13-16(14)3)21(26)25(12-11-24(5)6)22-23-20-17(4)15(2)8-10-19(20)27-22/h7-10,13H,11-12H2,1-6H3/p+1.
What are the key properties of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 382.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).