N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide

C22H18N6O2S2 — CID 5167713

About N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide (PubChem CID 5167713) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
• PubChem CID: 5167713
• Molecular Formula: C22H18N6O2S2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.09
• IUPAC Name: N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
• SMILES: Cc1noc(C)c1CSc1nc2ccc(NC(=O)c3ccc(-n4cccn4)nc3)cc2s1
• InChI: InChI=1S/C22H18N6O2S2/c1-13-17(14(2)30-27-13)12-31-22-26-18-6-5-16(10-19(18)32-22)25-21(29)15-4-7-20(23-11-15)28-9-3-8-24-28/h3-11H,12H2,1-2H3,(H,25,29)
• InChIKey: ANICAFMXOYMILU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide (CID 5167713) is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)c3ccc(-n4cccn4)nc3)cc2s1.

What is the InChIKey of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide?

The InChIKey is ANICAFMXOYMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-13-17(14(2)30-27-13)12-31-22-26-18-6-5-16(10-19(18)32-22)25-21(29)15-4-7-20(23-11-15)28-9-3-8-24-28/h3-11H,12H2,1-2H3,(H,25,29).

What are the key properties of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide?

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 5167713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).