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

C22H30N4O3S — CID 22519945

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C22H30N4O3S/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-30(28,29)19-8-5-4-7-17(19)21(18)25(3)24-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,23,27)
InChIKeyUSNWOBKBPCLWRC-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.47
Rot. Bonds5

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

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519945) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519945
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C22H30N4O3S/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-30(28,29)19-8-5-4-7-17(19)21(18)25(3)24-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,23,27)
InChIKeyUSNWOBKBPCLWRC-UHFFFAOYSA-N
XLogP2.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.47
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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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517079
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 55782044
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111432382
4-(dimethylamino)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55735171
1-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4,5-dihydrothieno[2,3-g]indazole-3-carboxamide
CID 93068846
1-methyl-N-(3-morpholin-4-ylpropyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517044
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-1H-pyrazole-5-carboxamide
CID 94823486
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 15998462
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55782424
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-(methoxymethyl)benzamide
CID 51726434
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877886

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519945) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is USNWOBKBPCLWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-30(28,29)19-8-5-4-7-17(19)21(18)25(3)24-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).