[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

C17H24N4O2S — CID 124690767

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 124690767) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
• PubChem CID: 124690767
• Molecular Formula: C17H24N4O2S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.16
• IUPAC Name: [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
• SMILES: C[C@H](N)[C@H]1CCCN(C(=O)c2ccc(CSc3nccn3C)o2)C1
• InChI: InChI=1S/C17H24N4O2S/c1-12(18)13-4-3-8-21(10-13)16(22)15-6-5-14(23-15)11-24-17-19-7-9-20(17)2/h5-7,9,12-13H,3-4,8,10-11,18H2,1-2H3/t12-,13-/m0/s1
• InChIKey: FSKZSMHIVYVBGW-STQMWFEESA-N
• XLogP: 2.50
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone (CID 124690767) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone.

What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is C[C@H](N)[C@H]1CCCN(C(=O)c2ccc(CSc3nccn3C)o2)C1.

What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

The InChIKey is FSKZSMHIVYVBGW-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12(18)13-4-3-8-21(10-13)16(22)15-6-5-14(23-15)11-24-17-19-7-9-20(17)2/h5-7,9,12-13H,3-4,8,10-11,18H2,1-2H3/t12-,13-/m0/s1.

What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone?

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 348.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 124690767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).