1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C21H28N4O3S — CID 22519989

IUPAC1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C21H28N4O3S/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-29(27,28)18-9-4-3-8-16(18)20(17)24(2)23-19/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,22,26)
InChIKeyRIUQQNMSTBTXQE-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.23
Rot. Bonds5

About 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519989) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519989
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C21H28N4O3S/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-29(27,28)18-9-4-3-8-16(18)20(17)24(2)23-19/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,22,26)
InChIKeyRIUQQNMSTBTXQE-UHFFFAOYSA-N
XLogP2.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519989) is 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CC1CCCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1.
What is the InChIKey of 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is RIUQQNMSTBTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-29(27,28)18-9-4-3-8-16(18)20(17)24(2)23-19/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,22,26).
What are the key properties of 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).