1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride

C16H23ClN4O2S — CID 120807462

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride (PubChem CID 120807462) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
• PubChem CID: 120807462
• Molecular Formula: C16H23ClN4O2S
• Molecular Weight: 370.91 g/mol
• Exact Mass: 370.12
• IUPAC Name: 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
• SMILES: CC1(CN)CCN(C(=O)CCCc2nc(-c3cccs3)no2)C1.Cl
• InChI: InChI=1S/C16H22N4O2S.ClH/c1-16(10-17)7-8-20(11-16)14(21)6-2-5-13-18-15(19-22-13)12-4-3-9-23-12;/h3-4,9H,2,5-8,10-11,17H2,1H3;1H
• InChIKey: XZZJKIRBKUEJCW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.91
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?

The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride (CID 120807462) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride.

What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?

The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride is CC1(CN)CCN(C(=O)CCCc2nc(-c3cccs3)no2)C1.Cl.

What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?

The InChIKey is XZZJKIRBKUEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.ClH/c1-16(10-17)7-8-20(11-16)14(21)6-2-5-13-18-15(19-22-13)12-4-3-9-23-12;/h3-4,9H,2,5-8,10-11,17H2,1H3;1H.

What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride?

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride has a molecular weight of 370.91 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120807462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).