N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide

C25H21N3O3S — CID 38285185

About N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide (PubChem CID 38285185) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide
• PubChem CID: 38285185
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide
• SMILES: Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCc1nc2ccccc2s1
• InChI: InChI=1S/C25H21N3O3S/c1-15-20(16(2)31-28-15)14-30-22-12-18-8-4-3-7-17(18)11-19(22)25(29)26-13-24-27-21-9-5-6-10-23(21)32-24/h3-12H,13-14H2,1-2H3,(H,26,29)
• InChIKey: RDFNQTOPYDJTRA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide (CID 38285185) is N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide is Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The InChIKey is RDFNQTOPYDJTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15-20(16(2)31-28-15)14-30-22-12-18-8-4-3-7-17(18)11-19(22)25(29)26-13-24-27-21-9-5-6-10-23(21)32-24/h3-12H,13-14H2,1-2H3,(H,26,29).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 38285185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).