N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide

C25H19N3O2S — CID 56596228

IUPACN-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H19N3O2S/c1-28(25(29)18-7-13-23-24(14-18)31-16-26-23)20-9-11-21(12-10-20)30-15-19-8-6-17-4-2-3-5-22(17)27-19/h2-14,16H,15H2,1H3
InChIKeyBICHSLQLADHMRX-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.70
Rot. Bonds5

About N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide

N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 56596228) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID56596228
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC NameN-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H19N3O2S/c1-28(25(29)18-7-13-23-24(14-18)31-16-26-23)20-9-11-21(12-10-20)30-15-19-8-6-17-4-2-3-5-22(17)27-19/h2-14,16H,15H2,1H3
InChIKeyBICHSLQLADHMRX-UHFFFAOYSA-N
XLogP5.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (CID 56596228) is N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BICHSLQLADHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-28(25(29)18-7-13-23-24(14-18)31-16-26-23)20-9-11-21(12-10-20)30-15-19-8-6-17-4-2-3-5-22(17)27-19/h2-14,16H,15H2,1H3.
What are the key properties of N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 56596228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).