1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C21H19FN6OS2 — CID 41214012

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 41214012) has the molecular formula C21H19FN6OS2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
• PubChem CID: 41214012
• Molecular Formula: C21H19FN6OS2
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.10
• IUPAC Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
• SMILES: O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H19FN6OS2/c22-15-6-3-7-16(11-15)28-21(24-25-26-28)30-13-19(29)27-10-4-5-14(12-27)20-23-17-8-1-2-9-18(17)31-20/h1-3,6-9,11,14H,4-5,10,12-13H2/t14-/m1/s1
• InChIKey: CMWUHXVTHKWDSX-CQSZACIVSA-N
• XLogP: 3.91
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 41214012) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

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

The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1.

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

The InChIKey is CMWUHXVTHKWDSX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19FN6OS2/c22-15-6-3-7-16(11-15)28-21(24-25-26-28)30-13-19(29)27-10-4-5-14(12-27)20-23-17-8-1-2-9-18(17)31-20/h1-3,6-9,11,14H,4-5,10,12-13H2/t14-/m1/s1.

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

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 454.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41214012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).