(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one

C24H29NO3S — CID 11338873

IUPAC(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C24H29NO3S/c26-23-21(29-19-11-5-2-6-12-19)14-16-28-24(27)22(23)20-13-7-8-15-25(20)17-18-9-3-1-4-10-18/h1-6,9-12,20-23,26H,7-8,13-17H2/t20-,21+,22-,23-/m1/s1
InChIKeyNHZAWIOFLVFAOS-KAOXLYBCSA-N
MW411.57 g/mol
LogP4.13
Rot. Bonds5

About (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one

(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one (PubChem CID 11338873) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
PubChem CID11338873
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C24H29NO3S/c26-23-21(29-19-11-5-2-6-12-19)14-16-28-24(27)22(23)20-13-7-8-15-25(20)17-18-9-3-1-4-10-18/h1-6,9-12,20-23,26H,7-8,13-17H2/t20-,21+,22-,23-/m1/s1
InChIKeyNHZAWIOFLVFAOS-KAOXLYBCSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one
CID 11370147
(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11211667
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11271798
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
(3R,4S,5S)-4-hydroxy-5-phenylsulfanyl-3-[(2R)-piperidin-2-yl]oxepan-2-one
CID 11324712
ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate
CID 11465232
(3S,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11750251
ethyl (2S,3R)-3-morpholin-4-yl-3-phenyl-2-phenylsulfanylpropanoate
CID 101092115
ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate
CID 101217247

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The IUPAC name of (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one (CID 11338873) is (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The canonical SMILES for (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one is O=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The InChIKey is NHZAWIOFLVFAOS-KAOXLYBCSA-N. The full InChI is InChI=1S/C24H29NO3S/c26-23-21(29-19-11-5-2-6-12-19)14-16-28-24(27)22(23)20-13-7-8-15-25(20)17-18-9-3-1-4-10-18/h1-6,9-12,20-23,26H,7-8,13-17H2/t20-,21+,22-,23-/m1/s1.
What are the key properties of (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one has a molecular weight of 411.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one is sourced from PubChem (CID 11338873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).