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

C23H30N4O5S — CID 66580707

IUPAC[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCN1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C23H30N4O5S/c1-31-13-10-25-8-6-17(7-9-25)27-22-18-4-2-3-5-20(18)33(29,30)16-19(22)21(24-27)23(28)26-11-14-32-15-12-26/h2-5,17H,6-16H2,1H3
InChIKeyIQAFDCMSVTYDCL-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.59
Rot. Bonds5

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

[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580707) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580707
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCN1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C23H30N4O5S/c1-31-13-10-25-8-6-17(7-9-25)27-22-18-4-2-3-5-20(18)33(29,30)16-19(22)21(24-27)23(28)26-11-14-32-15-12-26/h2-5,17H,6-16H2,1H3
InChIKeyIQAFDCMSVTYDCL-UHFFFAOYSA-N
XLogP1.59
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580707) is [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCCN1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1.
What is the InChIKey of [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is IQAFDCMSVTYDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-31-13-10-25-8-6-17(7-9-25)27-22-18-4-2-3-5-20(18)33(29,30)16-19(22)21(24-27)23(28)26-11-14-32-15-12-26/h2-5,17H,6-16H2,1H3.
What are the key properties of [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 474.58 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).