2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide

C23H29FN2O2S2 — CID 139687908

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCC=CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H29FN2O2S2/c24-20-8-6-19(7-9-20)16-29-18-23(27)25-10-2-5-13-28-21-14-22(30-17-21)15-26-11-3-1-4-12-26/h2,5-9,14,17H,1,3-4,10-13,15-16,18H2,(H,25,27)
InChIKeyKXAXHVSYRYLVJA-UHFFFAOYSA-N
MW448.63 g/mol
LogP4.86
Rot. Bonds11

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide (PubChem CID 139687908) has the molecular formula C23H29FN2O2S2 and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide
PubChem CID139687908
Molecular FormulaC23H29FN2O2S2
Molecular Weight448.63 g/mol
Exact Mass448.17
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide
SMILESO=C(CSCc1ccc(F)cc1)NCC=CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C23H29FN2O2S2/c24-20-8-6-19(7-9-20)16-29-18-23(27)25-10-2-5-13-28-21-14-22(30-17-21)15-26-11-3-1-4-12-26/h2,5-9,14,17H,1,3-4,10-13,15-16,18H2,(H,25,27)
InChIKeyKXAXHVSYRYLVJA-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687903
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31591431
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687827
N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
CID 67801503
5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide
CID 67800811
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 92679367
3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
CID 139687918
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686619
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide (CID 139687908) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide is O=C(CSCc1ccc(F)cc1)NCC=CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide?
The InChIKey is KXAXHVSYRYLVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S2/c24-20-8-6-19(7-9-20)16-29-18-23(27)25-10-2-5-13-28-21-14-22(30-17-21)15-26-11-3-1-4-12-26/h2,5-9,14,17H,1,3-4,10-13,15-16,18H2,(H,25,27).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide has a molecular weight of 448.63 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide is sourced from PubChem (CID 139687908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).