N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C24H31FN3OS+ — CID 7437617

IUPACN-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3OS/c1-17-5-3-6-18(2)27(17)13-4-12-26-24(29)22-15-23-21(11-14-30-23)28(22)16-19-7-9-20(25)10-8-19/h7-11,14-15,17-18H,3-6,12-13,16H2,1-2H3,(H,26,29)/p+1/t17-,18-/m1/s1
InChIKeyFMOSXWGMOAQLCW-QZTJIDSGSA-O
MW428.60 g/mol
LogP3.86
Rot. Bonds7

About N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 7437617) has the molecular formula C24H31FN3OS+ and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID7437617
Molecular FormulaC24H31FN3OS+
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3OS/c1-17-5-3-6-18(2)27(17)13-4-12-26-24(29)22-15-23-21(11-14-30-23)28(22)16-19-7-9-20(25)10-8-19/h7-11,14-15,17-18H,3-6,12-13,16H2,1-2H3,(H,26,29)/p+1/t17-,18-/m1/s1
InChIKeyFMOSXWGMOAQLCW-QZTJIDSGSA-O
XLogP3.86
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 7437617) is N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1cc2sccc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FMOSXWGMOAQLCW-QZTJIDSGSA-O. The full InChI is InChI=1S/C24H30FN3OS/c1-17-5-3-6-18(2)27(17)13-4-12-26-24(29)22-15-23-21(11-14-30-23)28(22)16-19-7-9-20(25)10-8-19/h7-11,14-15,17-18H,3-6,12-13,16H2,1-2H3,(H,26,29)/p+1/t17-,18-/m1/s1.
What are the key properties of N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propyl]-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 7437617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).