2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C23H31N3O2S — CID 26743116

IUPAC2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCCCC1
InChIInChI=1S/C23H31N3O2S/c27-23(26-11-5-2-6-12-26)14-18-9-10-24-16-19(18)13-20-15-21(28-25-20)17-29-22-7-3-1-4-8-22/h1,3-4,7-8,15,18-19,24H,2,5-6,9-14,16-17H2/t18-,19-/m0/s1
InChIKeyUZMYMTUXMIIKEQ-OALUTQOASA-N
MW413.59 g/mol
LogP4.14
Rot. Bonds7

About 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 26743116) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID26743116
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCCCC1
InChIInChI=1S/C23H31N3O2S/c27-23(26-11-5-2-6-12-26)14-18-9-10-24-16-19(18)13-20-15-21(28-25-20)17-29-22-7-3-1-4-8-22/h1,3-4,7-8,15,18-19,24H,2,5-6,9-14,16-17H2/t18-,19-/m0/s1
InChIKeyUZMYMTUXMIIKEQ-OALUTQOASA-N
XLogP4.14
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone 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

1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743088
N-(3-hydroxyphenyl)-2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 74506178
2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 74506182
N-(furan-2-ylmethyl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743102
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743352

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 26743116) is 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is UZMYMTUXMIIKEQ-OALUTQOASA-N. The full InChI is InChI=1S/C23H31N3O2S/c27-23(26-11-5-2-6-12-26)14-18-9-10-24-16-19(18)13-20-15-21(28-25-20)17-29-22-7-3-1-4-8-22/h1,3-4,7-8,15,18-19,24H,2,5-6,9-14,16-17H2/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 413.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 26743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).