N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide

C25H22N4OS — CID 30462105

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide (PubChem CID 30462105) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
• PubChem CID: 30462105
• Molecular Formula: C25H22N4OS
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
• SMILES: Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc4ccccc34)sc2c1
• InChI: InChI=1S/C25H22N4OS/c1-17-15-18(2)23-22(16-17)31-25(27-23)29(14-13-28-12-6-11-26-28)24(30)21-10-5-8-19-7-3-4-9-20(19)21/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: DOECSZVKIQJSSG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide (CID 30462105) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide is Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc4ccccc34)sc2c1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide?

The InChIKey is DOECSZVKIQJSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-17-15-18(2)23-22(16-17)31-25(27-23)29(14-13-28-12-6-11-26-28)24(30)21-10-5-8-19-7-3-4-9-20(19)21/h3-12,15-16H,13-14H2,1-2H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 30462105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).