N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C22H30N4OS — CID 22517160

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIInChI=1S/C22H30N4OS/c1-15-8-6-9-16(2)26(15)13-7-12-23-22(27)20-18-14-28-19-11-5-4-10-17(19)21(18)25(3)24-20/h4-5,10-11,15-16H,6-9,12-14H2,1-3H3,(H,23,27)
InChIKeyNNUUXVLGCLCFMP-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.08
Rot. Bonds5

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517160) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517160
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIInChI=1S/C22H30N4OS/c1-15-8-6-9-16(2)26(15)13-7-12-23-22(27)20-18-14-28-19-11-5-4-10-17(19)21(18)25(3)24-20/h4-5,10-11,15-16H,6-9,12-14H2,1-3H3,(H,23,27)
InChIKeyNNUUXVLGCLCFMP-UHFFFAOYSA-N
XLogP4.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517160) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CC1CCCC(C)N1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is NNUUXVLGCLCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15-8-6-9-16(2)26(15)13-7-12-23-22(27)20-18-14-28-19-11-5-4-10-17(19)21(18)25(3)24-20/h4-5,10-11,15-16H,6-9,12-14H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).