1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol

C28H32N4O4S — CID 122545790

IUPAC1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
SMILESC=C(c1nn(-c2cccc(CN3CCC(O)CC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C28H32N4O4S/c1-20(31-13-15-36-16-14-31)27-25-19-37(34,35)26-8-3-2-7-24(26)28(25)32(29-27)22-6-4-5-21(17-22)18-30-11-9-23(33)10-12-30/h2-8,17,23,33H,1,9-16,18-19H2
InChIKeyVYBLWDIJDPVEPH-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.09
Rot. Bonds5

About 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol

1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol (PubChem CID 122545790) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
PubChem CID122545790
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
SMILESC=C(c1nn(-c2cccc(CN3CCC(O)CC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C28H32N4O4S/c1-20(31-13-15-36-16-14-31)27-25-19-37(34,35)26-8-3-2-7-24(26)28(25)32(29-27)22-6-4-5-21(17-22)18-30-11-9-23(33)10-12-30/h2-8,17,23,33H,1,9-16,18-19H2
InChIKeyVYBLWDIJDPVEPH-UHFFFAOYSA-N
XLogP3.09
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol (CID 122545790) is 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol is C=C(c1nn(-c2cccc(CN3CCC(O)CC3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol?
The InChIKey is VYBLWDIJDPVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-20(31-13-15-36-16-14-31)27-25-19-37(34,35)26-8-3-2-7-24(26)28(25)32(29-27)22-6-4-5-21(17-22)18-30-11-9-23(33)10-12-30/h2-8,17,23,33H,1,9-16,18-19H2.
What are the key properties of 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol?
1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol has a molecular weight of 520.66 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 122545790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).