3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide

C20H18N4O3S — CID 27378396

IUPAC3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C20H18N4O3S/c1-12-9-18(22-19(25)13-5-4-6-14(10-13)26-2)24(23-12)20-21-16-8-7-15(27-3)11-17(16)28-20/h4-11H,1-3H3,(H,22,25)
InChIKeyWCMHXNYPVAWECZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.06
Rot. Bonds5

About 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide

3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 27378396) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID27378396
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C20H18N4O3S/c1-12-9-18(22-19(25)13-5-4-6-14(10-13)26-2)24(23-12)20-21-16-8-7-15(27-3)11-17(16)28-20/h4-11H,1-3H3,(H,22,25)
InChIKeyWCMHXNYPVAWECZ-UHFFFAOYSA-N
XLogP4.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide (CID 27378396) is 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide is COc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccc(OC)cc3s2)c1.
What is the InChIKey of 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is WCMHXNYPVAWECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-9-18(22-19(25)13-5-4-6-14(10-13)26-2)24(23-12)20-21-16-8-7-15(27-3)11-17(16)28-20/h4-11H,1-3H3,(H,22,25).
What are the key properties of 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide?
3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 394.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 27378396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).