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

C27H35FN4O5S — CID 52914958

IUPAC[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCN(CCC3CCOCC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2
InChIKeyFYGDHTMAQTVJIR-UHFFFAOYSA-N
MW546.67 g/mol
LogP2.90
Rot. Bonds5

About [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52914958) has the molecular formula C27H35FN4O5S and a molecular weight of 546.67 g/mol. Its IUPAC name is [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52914958
Molecular FormulaC27H35FN4O5S
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCCN(CCC3CCOCC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1
InChIInChI=1S/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2
InChIKeyFYGDHTMAQTVJIR-UHFFFAOYSA-N
XLogP2.90
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[6-fluoro-1-[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580667
[6-fluoro-5,5-dioxo-1-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580506
[6-chloro-1-[(3S)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580679
[1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579006
[6-chloro-1-[1-[2-(3-methoxyazetidin-1-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147856
[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580311
[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580840
[1-[1-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147831
tert-butyl 3-[6-chloro-3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidine-1-carboxylate
CID 66580869
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207
[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581015

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52914958) is [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCCN(CCC3CCOCC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1.
What is the InChIKey of [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is FYGDHTMAQTVJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O5S/c28-23-5-1-4-21-25-22(18-38(34,35)26(21)23)24(27(33)31-11-15-37-16-12-31)29-32(25)20-3-2-9-30(17-20)10-6-19-7-13-36-14-8-19/h1,4-5,19-20H,2-3,6-18H2.
What are the key properties of [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 546.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-[1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52914958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).