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

C24H32N4O5S — CID 66580311

IUPAC[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCCN1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
InChIInChI=1S/C24H32N4O5S/c1-32-13-5-10-26-9-4-6-18(16-26)28-23-19-7-2-3-8-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-3,7-8,18H,4-6,9-17H2,1H3
InChIKeyVITSWBMXSGIZBK-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.98
Rot. Bonds6

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

[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580311) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580311
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name[1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCCCN1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
InChIInChI=1S/C24H32N4O5S/c1-32-13-5-10-26-9-4-6-18(16-26)28-23-19-7-2-3-8-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-3,7-8,18H,4-6,9-17H2,1H3
InChIKeyVITSWBMXSGIZBK-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580311) is [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCCCN1CCCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1.
What is the InChIKey of [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is VITSWBMXSGIZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-32-13-5-10-26-9-4-6-18(16-26)28-23-19-7-2-3-8-21(19)34(30,31)17-20(23)22(25-28)24(29)27-11-14-33-15-12-27/h2-3,7-8,18H,4-6,9-17H2,1H3.
What are the key properties of [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[1-(3-methoxypropyl)piperidin-3-yl]-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 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-methoxypropyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).