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

C22H27N3O5S — CID 66580986

IUPAC[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCC(CO)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H27N3O5S/c26-13-15-5-7-16(8-6-15)25-21-17-3-1-2-4-19(17)31(28,29)14-18(21)20(23-25)22(27)24-9-11-30-12-10-24/h1-4,15-16,26H,5-14H2
InChIKeyUDBGYLDGHBRVPI-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.03
Rot. Bonds3

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

[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580986) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580986
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(C2CCC(CO)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H27N3O5S/c26-13-15-5-7-16(8-6-15)25-21-17-3-1-2-4-19(17)31(28,29)14-18(21)20(23-25)22(27)24-9-11-30-12-10-24/h1-4,15-16,26H,5-14H2
InChIKeyUDBGYLDGHBRVPI-UHFFFAOYSA-N
XLogP2.03
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
morpholin-4-yl-[1-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 66580749
[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580707
[5,5-dioxo-1-[(3S)-piperidin-3-yl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581109
[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
1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 66578759
[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-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 52950310
[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-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 154476023
[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950477

Frequently Asked Questions

What is the IUPAC name of [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580986) is [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(C2CCC(CO)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is UDBGYLDGHBRVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-13-15-5-7-16(8-6-15)25-21-17-3-1-2-4-19(17)31(28,29)14-18(21)20(23-25)22(27)24-9-11-30-12-10-24/h1-4,15-16,26H,5-14H2.
What are the key properties of [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 445.54 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).