3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H30N4O3S — CID 70759723

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70759723) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 70759723
• Molecular Formula: C20H30N4O3S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.20
• IUPAC Name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CCN1CCN(CCN2CC3(CCN(C(=O)c4ccsc4)CC3)OC2=O)CC1
• InChI: InChI=1S/C20H30N4O3S/c1-2-21-8-10-22(11-9-21)12-13-24-16-20(27-19(24)26)4-6-23(7-5-20)18(25)17-3-14-28-15-17/h3,14-15H,2,4-13,16H2,1H3
• InChIKey: GXWFUAZQPZBFTF-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 56.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70759723) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(C(=O)c4ccsc4)CC3)OC2=O)CC1.

What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is GXWFUAZQPZBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-2-21-8-10-22(11-9-21)12-13-24-16-20(27-19(24)26)4-6-23(7-5-20)18(25)17-3-14-28-15-17/h3,14-15H,2,4-13,16H2,1H3.

What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 406.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70759723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).