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

C21H28N4OS — CID 22517157

IUPAC1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1
InChIInChI=1S/C21H28N4OS/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-27-18-9-4-3-8-16(18)20(17)24(2)23-19/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,22,26)
InChIKeyNMIDOUHBFGLZDY-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.54
Rot. Bonds5

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

1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517157) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517157
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1
InChIInChI=1S/C21H28N4OS/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-27-18-9-4-3-8-16(18)20(17)24(2)23-19/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,22,26)
InChIKeyNMIDOUHBFGLZDY-UHFFFAOYSA-N
XLogP3.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.54
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 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517157) is 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1.
What is the InChIKey of 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is NMIDOUHBFGLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-7-5-11-25(13-15)12-6-10-22-21(26)19-17-14-27-18-9-4-3-8-16(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]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).