N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide

C19H20N2O2S — CID 90599506

IUPACN-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
SMILESCCC(CNC(=O)c1ccc2ncsc2c1)(OC)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-3-19(23-2,15-7-5-4-6-8-15)12-20-18(22)14-9-10-16-17(11-14)24-13-21-16/h4-11,13H,3,12H2,1-2H3,(H,20,22)
InChIKeyFQHCKTYGYLVHIN-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.98
Rot. Bonds6

About N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide

N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 90599506) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
PubChem CID90599506
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide
SMILESCCC(CNC(=O)c1ccc2ncsc2c1)(OC)c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-3-19(23-2,15-7-5-4-6-8-15)12-20-18(22)14-9-10-16-17(11-14)24-13-21-16/h4-11,13H,3,12H2,1-2H3,(H,20,22)
InChIKeyFQHCKTYGYLVHIN-UHFFFAOYSA-N
XLogP3.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-(2-methoxy-2-phenylbutyl)-4-phenoxybenzamide
CID 90599562
N-[(2R)-2-hydroxy-2-methyl-4-phenylbutyl]-1,3-benzothiazole-6-carboxamide
CID 99873823
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 122243818
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-1,3-benzothiazole-6-carboxamide
CID 99816829
1,3-benzothiazole-6-carboxylic acid;methyl 2-amino-3-(1,3-benzothiazole-6-carbonylamino)propanoate
CID 159851298
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-6-carboxamide
CID 103839934
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide (CID 90599506) is N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide is CCC(CNC(=O)c1ccc2ncsc2c1)(OC)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is FQHCKTYGYLVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-19(23-2,15-7-5-4-6-8-15)12-20-18(22)14-9-10-16-17(11-14)24-13-21-16/h4-11,13H,3,12H2,1-2H3,(H,20,22).
What are the key properties of N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide?
N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-phenylbutyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90599506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).