[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

C22H20N4OS2 — CID 41323206

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 41323206) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
• PubChem CID: 41323206
• Molecular Formula: C22H20N4OS2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.11
• IUPAC Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C22H20N4OS2/c1-14-19(29-21(24-14)17-9-4-5-11-23-17)22(27)26-12-6-7-15(13-26)20-25-16-8-2-3-10-18(16)28-20/h2-5,8-11,15H,6-7,12-13H2,1H3/t15-/m0/s1
• InChIKey: FYZGJYPJYBHWMM-HNNXBMFYSA-N
• XLogP: 5.14
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (CID 41323206) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?

The InChIKey is FYZGJYPJYBHWMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-14-19(29-21(24-14)17-9-4-5-11-23-17)22(27)26-12-6-7-15(13-26)20-25-16-8-2-3-10-18(16)28-20/h2-5,8-11,15H,6-7,12-13H2,1H3/t15-/m0/s1.

What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 41323206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).