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

C24H32N4O5S — CID 52950349

IUPAC[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCN1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C24H32N4O5S/c1-32-13-10-26-8-6-18(7-9-26)16-28-23-19-4-2-3-5-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-5,18H,6-17H2,1H3
InChIKeyYGYMLYFXPLWCSP-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.67
Rot. Bonds6

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

[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950349) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is [1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-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]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950349
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCN1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C24H32N4O5S/c1-32-13-10-26-8-6-18(7-9-26)16-28-23-19-4-2-3-5-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-5,18H,6-17H2,1H3
InChIKeyYGYMLYFXPLWCSP-UHFFFAOYSA-N
XLogP1.67
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.67
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]methyl]-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]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950349) is [1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-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]methyl]-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]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCCN1CCC(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)CC1.
What is the InChIKey of [1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is YGYMLYFXPLWCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-32-13-10-26-8-6-18(7-9-26)16-28-23-19-4-2-3-5-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-5,18H,6-17H2,1H3.
What are the key properties of [1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 488.61 g/mol, XLogP of 1.67, 6 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]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).