[6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C26H34ClN5O5S — CID 77147856

About [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 77147856) has the molecular formula C26H34ClN5O5S and a molecular weight of 564.11 g/mol. Its IUPAC name is [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 77147856
• Molecular Formula: C26H34ClN5O5S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.20
• IUPAC Name: [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: COC1CN(CCN2CCCC(n3nc(C(=O)N4CCOCC4)c4c3-c3cccc(Cl)c3S(=O)(=O)C4)C2)C1
• InChI: InChI=1S/C26H34ClN5O5S/c1-36-19-15-30(16-19)9-8-29-7-3-4-18(14-29)32-24-20-5-2-6-22(27)25(20)38(34,35)17-21(24)23(28-32)26(33)31-10-12-37-13-11-31/h2,5-6,18-19H,3-4,7-17H2,1H3
• InChIKey: QHKZSWJDWNUXPH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 77147856) is [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COC1CN(CCN2CCCC(n3nc(C(=O)N4CCOCC4)c4c3-c3cccc(Cl)c3S(=O)(=O)C4)C2)C1.

What is the InChIKey of [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is QHKZSWJDWNUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O5S/c1-36-19-15-30(16-19)9-8-29-7-3-4-18(14-29)32-24-20-5-2-6-22(27)25(20)38(34,35)17-21(24)23(28-32)26(33)31-10-12-37-13-11-31/h2,5-6,18-19H,3-4,7-17H2,1H3.

What are the key properties of [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 564.11 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 77147856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).