4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide

C16H15N3O2S — CID 56592944

IUPAC4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12
InChIInChI=1S/C16H15N3O2S/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyHZTQEEZIBRJLQV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.94
Rot. Bonds4

About 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide

4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 56592944) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID56592944
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12
InChIInChI=1S/C16H15N3O2S/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyHZTQEEZIBRJLQV-UHFFFAOYSA-N
XLogP2.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide (CID 56592944) is 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide is COc1ccc(C)c2sc(C(=O)NCc3ccncc3)nc12.
What is the InChIKey of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is HZTQEEZIBRJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-3-4-12(21-2)13-14(10)22-16(19-13)15(20)18-9-11-5-7-17-8-6-11/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide?
4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 56592944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).