dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium

C21H26N3O2S+ — CID 7208127

IUPACdimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C21H25N3O2S/c1-16-8-7-11-18-20(16)22-21(27-18)24(14-13-23(2)3)19(25)12-15-26-17-9-5-4-6-10-17/h4-11H,12-15H2,1-3H3/p+1
InChIKeyJMYMDJVSVWZUDU-UHFFFAOYSA-O
MW384.53 g/mol
LogP2.55
Rot. Bonds8

About dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium

dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium (PubChem CID 7208127) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
PubChem CID7208127
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C21H25N3O2S/c1-16-8-7-11-18-20(16)22-21(27-18)24(14-13-23(2)3)19(25)12-15-26-17-9-5-4-6-10-17/h4-11H,12-15H2,1-3H3/p+1
InChIKeyJMYMDJVSVWZUDU-UHFFFAOYSA-O
XLogP2.55
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512473
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7208199
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894456

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium (CID 7208127) is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium is Cc1cccc2sc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)nc12.
What is the InChIKey of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium?
The InChIKey is JMYMDJVSVWZUDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-16-8-7-11-18-20(16)22-21(27-18)24(14-13-23(2)3)19(25)12-15-26-17-9-5-4-6-10-17/h4-11H,12-15H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium?
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium has a molecular weight of 384.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium is sourced from PubChem (CID 7208127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).