1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one

C18H26N4O3S — CID 119468384

About 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one

1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (PubChem CID 119468384) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
• PubChem CID: 119468384
• Molecular Formula: C18H26N4O3S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.17
• IUPAC Name: 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
• SMILES: CN(CCCC(=O)N1CCCCC1CN)C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H26N4O3S/c1-21(18-15-8-2-3-9-16(15)26(24,25)20-18)11-6-10-17(23)22-12-5-4-7-14(22)13-19/h2-3,8-9,14H,4-7,10-13,19H2,1H3
• InChIKey: WMUYWQKWSKCYTJ-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?

The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one (CID 119468384) is 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one.

What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?

The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is CN(CCCC(=O)N1CCCCC1CN)C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?

The InChIKey is WMUYWQKWSKCYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-21(18-15-8-2-3-9-16(15)26(24,25)20-18)11-6-10-17(23)22-12-5-4-7-14(22)13-19/h2-3,8-9,14H,4-7,10-13,19H2,1H3.

What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one?

1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one has a molecular weight of 378.50 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one is sourced from PubChem (CID 119468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).