(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one

C23H31NO2S — CID 70987268

IUPAC(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one
SMILESCCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C)s2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-4-5-9-22(25)18-11-13-19(14-12-18)24-20(16-23(24)26)7-6-8-21-15-10-17(2)27-21/h10-15,20,22,25H,3-9,16H2,1-2H3/t20-,22?/m0/s1
InChIKeyWMCGXINGRUSEFL-AIBWNMTMSA-N
MW385.57 g/mol
LogP5.80
Rot. Bonds10

About (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one

(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one (PubChem CID 70987268) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one
PubChem CID70987268
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Name(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one
SMILESCCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C)s2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-4-5-9-22(25)18-11-13-19(14-12-18)24-20(16-23(24)26)7-6-8-21-15-10-17(2)27-21/h10-15,20,22,25H,3-9,16H2,1-2H3/t20-,22?/m0/s1
InChIKeyWMCGXINGRUSEFL-AIBWNMTMSA-N
XLogP5.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-4-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-[(5-methylthiophen-2-yl)methoxymethyl]pyrrolidin-2-one
CID 71038756
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
2-hydroxyethyl 5-[3-[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 44516936
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 121266194
3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-[3-[5-(1-methoxyethenyl)thiophen-2-yl]propyl]-1,3-oxazolidin-4-one
CID 89294122
(5R)-1-[4-(1-hydroxyhexyl)phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 70970630
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984
1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol
CID 59815080
5-[3-[(2S)-1-[4-(1,1-difluorohexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;2-[3-[(2S)-1-[4-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]-1,3-thiazole-5-carboxylic acid;5-[3-[(2S)-1-[3-(1-hydroxyhexyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-1-[4-(1-hydroxyhexyl)-3-(trifluoromethyl)phenyl]-4-oxoazetidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 160923762
5-[3-[(2R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2S)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-oxazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-3-[4-[(1R)-1-hydroxyhexyl]phenyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 162033713
propan-2-yl 5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 24748704

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one?
The IUPAC name of (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one (CID 70987268) is (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one.
What is the SMILES notation for (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one?
The canonical SMILES for (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one is CCCCCC(O)c1ccc(N2C(=O)C[C@@H]2CCCc2ccc(C)s2)cc1.
What is the InChIKey of (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one?
The InChIKey is WMCGXINGRUSEFL-AIBWNMTMSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-3-4-5-9-22(25)18-11-13-19(14-12-18)24-20(16-23(24)26)7-6-8-21-15-10-17(2)27-21/h10-15,20,22,25H,3-9,16H2,1-2H3/t20-,22?/m0/s1.
What are the key properties of (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one?
(4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one has a molecular weight of 385.57 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(1-hydroxyhexyl)phenyl]-4-[3-(5-methylthiophen-2-yl)propyl]azetidin-2-one is sourced from PubChem (CID 70987268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).