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

C26H35N5O4S — CID 66581207

IUPAC[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCN1CCC(N2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1
InChIInChI=1S/C26H35N5O4S/c1-28-11-8-19(9-12-28)30-10-4-5-20(17-30)31-25-21-6-2-3-7-23(21)36(33,34)18-22(25)24(27-31)26(32)29-13-15-35-16-14-29/h2-3,6-7,19-20H,4-5,8-18H2,1H3/t20-/m0/s1
InChIKeyJGMSAJQEYJEURV-FQEVSTJZSA-N
MW513.66 g/mol
LogP2.04
Rot. Bonds3

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

[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66581207) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66581207
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCN1CCC(N2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1
InChIInChI=1S/C26H35N5O4S/c1-28-11-8-19(9-12-28)30-10-4-5-20(17-30)31-25-21-6-2-3-7-23(21)36(33,34)18-22(25)24(27-31)26(32)29-13-15-35-16-14-29/h2-3,6-7,19-20H,4-5,8-18H2,1H3/t20-/m0/s1
InChIKeyJGMSAJQEYJEURV-FQEVSTJZSA-N
XLogP2.04
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [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) is [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is CN1CCC(N2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1.
What is the InChIKey of [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is JGMSAJQEYJEURV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-28-11-8-19(9-12-28)30-10-4-5-20(17-30)31-25-21-6-2-3-7-23(21)36(33,34)18-22(25)24(27-31)26(32)29-13-15-35-16-14-29/h2-3,6-7,19-20H,4-5,8-18H2,1H3/t20-/m0/s1.
What are the key properties of [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 513.66 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66581207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).