N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C18H19N3OS — CID 17397618

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H19N3OS/c1-21(2)11-15-6-4-3-5-14(15)10-19-18(22)13-7-8-16-17(9-13)23-12-20-16/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyIDCLBXSHJOUVOL-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.29
Rot. Bonds5

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 17397618) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID17397618
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H19N3OS/c1-21(2)11-15-6-4-3-5-14(15)10-19-18(22)13-7-8-16-17(9-13)23-12-20-16/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyIDCLBXSHJOUVOL-UHFFFAOYSA-N
XLogP3.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17491209
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-6-carboxamide
CID 103839934
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91046438
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-(1H-pyrazol-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 60735987
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787998
N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 17397618) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide is CN(C)Cc1ccccc1CNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is IDCLBXSHJOUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-21(2)11-15-6-4-3-5-14(15)10-19-18(22)13-7-8-16-17(9-13)23-12-20-16/h3-9,12H,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 17397618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).