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

C22H30N4OS — CID 22517079

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1
InChIInChI=1S/C22H30N4OS/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-28-19-8-5-4-7-17(19)21(18)25(3)24-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,23,27)
InChIKeyCQIXYPPFRHOWGX-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.79
Rot. Bonds5

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

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517079) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517079
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1
InChIInChI=1S/C22H30N4OS/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-28-19-8-5-4-7-17(19)21(18)25(3)24-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,23,27)
InChIKeyCQIXYPPFRHOWGX-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517079) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CC1CC(C)CN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CQIXYPPFRHOWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15-11-16(2)13-26(12-15)10-6-9-23-22(27)20-18-14-28-19-8-5-4-7-17(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-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[3-(3,5-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 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).