1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one

C23H29NO3S — CID 129155328

IUPAC1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1)N1CCCCC1
InChIInChI=1S/C23H29NO3S/c1-23(2,24-14-4-3-5-15-24)22(26)18-6-10-20(11-7-18)28-21-12-8-19(9-13-21)27-17-16-25/h6-13,25H,3-5,14-17H2,1-2H3
InChIKeyAEHSDQPBZGKVSG-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.66
Rot. Bonds8

About 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one

1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one (PubChem CID 129155328) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
PubChem CID129155328
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1)N1CCCCC1
InChIInChI=1S/C23H29NO3S/c1-23(2,24-14-4-3-5-15-24)22(26)18-6-10-20(11-7-18)28-21-12-8-19(9-13-21)27-17-16-25/h6-13,25H,3-5,14-17H2,1-2H3
InChIKeyAEHSDQPBZGKVSG-UHFFFAOYSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 135157313
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19867019
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159791694
1-(4-ethoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79060041
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
CID 89279808
5-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylpentan-1-one
CID 169026151
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one (CID 129155328) is 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one is CC(C)(C(=O)c1ccc(Sc2ccc(OCCO)cc2)cc1)N1CCCCC1.
What is the InChIKey of 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
The InChIKey is AEHSDQPBZGKVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-23(2,24-14-4-3-5-15-24)22(26)18-6-10-20(11-7-18)28-21-12-8-19(9-13-21)27-17-16-25/h6-13,25H,3-5,14-17H2,1-2H3.
What are the key properties of 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one?
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one has a molecular weight of 399.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 129155328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).