(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C22H26FNO4S — CID 6672084

IUPAC(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C22H26FNO4S/c23-18-7-5-16(6-8-18)9-10-24-22(26)19-14-17(20-4-3-13-29-20)15-21(28-19)27-12-2-1-11-25/h3-8,13-14,17,21,25H,1-2,9-12,15H2,(H,24,26)/t17-,21+/m1/s1
InChIKeyTWKYCIZHYULIFI-UTKZUKDTSA-N
MW419.52 g/mol
LogP3.75
Rot. Bonds10

About (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6672084) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6672084
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C22H26FNO4S/c23-18-7-5-16(6-8-18)9-10-24-22(26)19-14-17(20-4-3-13-29-20)15-21(28-19)27-12-2-1-11-25/h3-8,13-14,17,21,25H,1-2,9-12,15H2,(H,24,26)/t17-,21+/m1/s1
InChIKeyTWKYCIZHYULIFI-UTKZUKDTSA-N
XLogP3.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6672084) is (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1ccc(F)cc1)C1=C[C@@H](c2cccs2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is TWKYCIZHYULIFI-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H26FNO4S/c23-18-7-5-16(6-8-18)9-10-24-22(26)19-14-17(20-4-3-13-29-20)15-21(28-19)27-12-2-1-11-25/h3-8,13-14,17,21,25H,1-2,9-12,15H2,(H,24,26)/t17-,21+/m1/s1.
What are the key properties of (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6672084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).