1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C22H26N4O2S2 — CID 46625957

About 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 46625957) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• PubChem CID: 46625957
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
• SMILES: CC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C22H26N4O2S2/c1-16(29-22-25-24-21(30-22)23-15-19-8-5-13-28-19)20(27)26-11-9-18(10-12-26)14-17-6-3-2-4-7-17/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,24)
• InChIKey: SSUGVWLNWDYYJR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 46625957) is 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC(Sc1nnc(NCc2ccco2)s1)C(=O)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

The InChIKey is SSUGVWLNWDYYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-16(29-22-25-24-21(30-22)23-15-19-8-5-13-28-19)20(27)26-11-9-18(10-12-26)14-17-6-3-2-4-7-17/h2-8,13,16,18H,9-12,14-15H2,1H3,(H,23,24).

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?

1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 442.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46625957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).