1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one

C26H28N4OS — CID 40819972

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 40819972) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one
• PubChem CID: 40819972
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H28N4OS/c1-18-22(19(2)30(28-18)21-10-4-3-5-11-21)14-15-25(31)29-16-8-9-20(17-29)26-27-23-12-6-7-13-24(23)32-26/h3-7,10-13,20H,8-9,14-17H2,1-2H3/t20-/m1/s1
• InChIKey: XVADSWGAWXLQRM-HXUWFJFHSA-N
• XLogP: 5.44
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one?

The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one (CID 40819972) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one?

The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one is Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one?

The InChIKey is XVADSWGAWXLQRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-22(19(2)30(28-18)21-10-4-3-5-11-21)14-15-25(31)29-16-8-9-20(17-29)26-27-23-12-6-7-13-24(23)32-26/h3-7,10-13,20H,8-9,14-17H2,1-2H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one?

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 444.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 40819972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).