1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone

C23H28N4O5S — CID 52950310

IUPAC1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C23H28N4O5S/c1-16(28)25-8-6-17(7-9-25)14-27-22-18-4-2-3-5-20(18)33(30,31)15-19(22)21(24-27)23(29)26-10-12-32-13-11-26/h2-5,17H,6-15H2,1H3
InChIKeyMAPDPSUWTMCJQU-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 52950310) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID52950310
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C23H28N4O5S/c1-16(28)25-8-6-17(7-9-25)14-27-22-18-4-2-3-5-20(18)33(30,31)15-19(22)21(24-27)23(29)26-10-12-32-13-11-26/h2-5,17H,6-15H2,1H3
InChIKeyMAPDPSUWTMCJQU-UHFFFAOYSA-N
XLogP1.57
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 52950310) is 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1.
What is the InChIKey of 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is MAPDPSUWTMCJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-16(28)25-8-6-17(7-9-25)14-27-22-18-4-2-3-5-20(18)33(30,31)15-19(22)21(24-27)23(29)26-10-12-32-13-11-26/h2-5,17H,6-15H2,1H3.
What are the key properties of 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 472.57 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 52950310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).