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

C26H20N2O2S — CID 122182056

IUPACN-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H20N2O2S/c1-28(26(29)21-8-13-24-25(15-21)31-17-27-24)22-9-11-23(12-10-22)30-16-18-6-7-19-4-2-3-5-20(19)14-18/h2-15,17H,16H2,1H3
InChIKeyGXTSGARJWZWLSW-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.31
Rot. Bonds5

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

N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122182056) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID122182056
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC NameN-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H20N2O2S/c1-28(26(29)21-8-13-24-25(15-21)31-17-27-24)22-9-11-23(12-10-22)30-16-18-6-7-19-4-2-3-5-20(19)14-18/h2-15,17H,16H2,1H3
InChIKeyGXTSGARJWZWLSW-UHFFFAOYSA-N
XLogP6.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide (CID 122182056) is N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is GXTSGARJWZWLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-28(26(29)21-8-13-24-25(15-21)31-17-27-24)22-9-11-23(12-10-22)30-16-18-6-7-19-4-2-3-5-20(19)14-18/h2-15,17H,16H2,1H3.
What are the key properties of N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide?
N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(naphthalen-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122182056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).