6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide

C21H17N3O2S — CID 155538802

IUPAC6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc2nc(C(=O)NCc3ccc(-c4ccncc4)cc3)sc2c1
InChIInChI=1S/C21H17N3O2S/c1-26-17-6-7-18-19(12-17)27-21(24-18)20(25)23-13-14-2-4-15(5-3-14)16-8-10-22-11-9-16/h2-12H,13H2,1H3,(H,23,25)
InChIKeyAIMNWWXTCPIRLB-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.30
Rot. Bonds5

About 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide

6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 155538802) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID155538802
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc2nc(C(=O)NCc3ccc(-c4ccncc4)cc3)sc2c1
InChIInChI=1S/C21H17N3O2S/c1-26-17-6-7-18-19(12-17)27-21(24-18)20(25)23-13-14-2-4-15(5-3-14)16-8-10-22-11-9-16/h2-12H,13H2,1H3,(H,23,25)
InChIKeyAIMNWWXTCPIRLB-UHFFFAOYSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide (CID 155538802) is 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide is COc1ccc2nc(C(=O)NCc3ccc(-c4ccncc4)cc3)sc2c1.
What is the InChIKey of 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is AIMNWWXTCPIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-26-17-6-7-18-19(12-17)27-21(24-18)20(25)23-13-14-2-4-15(5-3-14)16-8-10-22-11-9-16/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(4-pyridin-4-ylphenyl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 155538802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).