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

C23H26N4O2S — CID 108731523

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

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 108731523) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
• PubChem CID: 108731523
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
• SMILES: COc1ccc2nc(-n3nc(C)cc3NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1
• InChI: InChI=1S/C23H26N4O2S/c1-13-5-20(25-21(28)23-10-14-6-15(11-23)8-16(7-14)12-23)27(26-13)22-24-18-4-3-17(29-2)9-19(18)30-22/h3-5,9,14-16H,6-8,10-12H2,1-2H3,(H,25,28)
• InChIKey: KQOLSBOTUJNHNG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (CID 108731523) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1.

What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?

The InChIKey is KQOLSBOTUJNHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-13-5-20(25-21(28)23-10-14-6-15(11-23)8-16(7-14)12-23)27(26-13)22-24-18-4-3-17(29-2)9-19(18)30-22/h3-5,9,14-16H,6-8,10-12H2,1-2H3,(H,25,28).

What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 108731523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).