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

C21H26N4O4S — CID 52950520

IUPAC[5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(CC2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H26N4O4S/c26-21(24-9-11-29-12-10-24)19-17-14-30(27,28)18-4-2-1-3-16(18)20(17)25(23-19)13-15-5-7-22-8-6-15/h1-4,15,22H,5-14H2
InChIKeyGVTVWIZIUOTBGT-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.31
Rot. Bonds3

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

[5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950520) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950520
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name[5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(CC2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H26N4O4S/c26-21(24-9-11-29-12-10-24)19-17-14-30(27,28)18-4-2-1-3-16(18)20(17)25(23-19)13-15-5-7-22-8-6-15/h1-4,15,22H,5-14H2
InChIKeyGVTVWIZIUOTBGT-UHFFFAOYSA-N
XLogP1.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950520) is [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(CC2CCNCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GVTVWIZIUOTBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-21(24-9-11-29-12-10-24)19-17-14-30(27,28)18-4-2-1-3-16(18)20(17)25(23-19)13-15-5-7-22-8-6-15/h1-4,15,22H,5-14H2.
What are the key properties of [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 430.53 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-1-(piperidin-4-ylmethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).