dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium

C21H26N3OS2+ — CID 7208003

IUPACdimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C21H25N3OS2/c1-16-9-10-18-19(15-16)27-21(22-18)24(13-12-23(2)3)20(25)11-14-26-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3/p+1
InChIKeyUHAYRLICJHOLNA-UHFFFAOYSA-O
MW400.59 g/mol
LogP3.26
Rot. Bonds8

About dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium

dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium (PubChem CID 7208003) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
PubChem CID7208003
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Namedimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
SMILESCc1ccc2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C21H25N3OS2/c1-16-9-10-18-19(15-16)27-21(22-18)24(13-12-23(2)3)20(25)11-14-26-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3/p+1
InChIKeyUHAYRLICJHOLNA-UHFFFAOYSA-O
XLogP3.26
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium with MolForge

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Related Compounds

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7510870
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7208339
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
CID 7576992
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 43962688
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41347055
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium (CID 7208003) is dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium is Cc1ccc2nc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)sc2c1.
What is the InChIKey of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium?
The InChIKey is UHAYRLICJHOLNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-16-9-10-18-19(15-16)27-21(22-18)24(13-12-23(2)3)20(25)11-14-26-17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium?
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium has a molecular weight of 400.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium is sourced from PubChem (CID 7208003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).