1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H20N6OS2 — CID 41213778

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 41213778) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
• PubChem CID: 41213778
• Molecular Formula: C21H20N6OS2
• Molecular Weight: 436.57 g/mol
• Exact Mass: 436.11
• IUPAC Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
• SMILES: O=C(CSc1nnnn1-c1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H20N6OS2/c28-19(14-29-21-23-24-25-27(21)16-8-2-1-3-9-16)26-12-6-7-15(13-26)20-22-17-10-4-5-11-18(17)30-20/h1-5,8-11,15H,6-7,12-14H2/t15-/m0/s1
• InChIKey: ZUXBXYBXGZZDDJ-HNNXBMFYSA-N
• XLogP: 3.77
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?

The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 41213778) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?

The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?

The InChIKey is ZUXBXYBXGZZDDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c28-19(14-29-21-23-24-25-27(21)16-8-2-1-3-9-16)26-12-6-7-15(13-26)20-22-17-10-4-5-11-18(17)30-20/h1-5,8-11,15H,6-7,12-14H2/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 436.57 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 41213778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).