2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone

C27H49N5O2S — CID 163164565

IUPAC2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[C@@H]1CCNC[C@H]1CC1CC(CSC2CCCCC2)ON1)N1CCN(C2CCCCN2)CC1
InChIInChI=1S/C27H49N5O2S/c33-27(32-14-12-31(13-15-32)26-8-4-5-10-29-26)17-21-9-11-28-19-22(21)16-23-18-24(34-30-23)20-35-25-6-2-1-3-7-25/h21-26,28-30H,1-20H2/t21-,22+,23?,24?,26?/m0/s1
InChIKeyIEJBDBBCOBCVBZ-HYQHRBPCSA-N
MW507.79 g/mol
LogP2.96
Rot. Bonds8

About 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone

2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 163164565) has the molecular formula C27H49N5O2S and a molecular weight of 507.79 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
PubChem CID163164565
Molecular FormulaC27H49N5O2S
Molecular Weight507.79 g/mol
Exact Mass507.36
IUPAC Name2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C[C@@H]1CCNC[C@H]1CC1CC(CSC2CCCCC2)ON1)N1CCN(C2CCCCN2)CC1
InChIInChI=1S/C27H49N5O2S/c33-27(32-14-12-31(13-15-32)26-8-4-5-10-29-26)17-21-9-11-28-19-22(21)16-23-18-24(34-30-23)20-35-25-6-2-1-3-7-25/h21-26,28-30H,1-20H2/t21-,22+,23?,24?,26?/m0/s1
InChIKeyIEJBDBBCOBCVBZ-HYQHRBPCSA-N
XLogP2.96
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.79
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
CID 163164563
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 163152481
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
CID 163149321
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]acetamide
CID 163173521
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidine-4-carboxamide
CID 163145946
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930
(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163139955
N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 163124896
1-(azepan-1-yl)-2-morpholin-2-ylethanone
CID 66433560
2-cyclohexyl-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119767012
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 163172253

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone (CID 163164565) is 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone is O=C(C[C@@H]1CCNC[C@H]1CC1CC(CSC2CCCCC2)ON1)N1CCN(C2CCCCN2)CC1.
What is the InChIKey of 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IEJBDBBCOBCVBZ-HYQHRBPCSA-N. The full InChI is InChI=1S/C27H49N5O2S/c33-27(32-14-12-31(13-15-32)26-8-4-5-10-29-26)17-21-9-11-28-19-22(21)16-23-18-24(34-30-23)20-35-25-6-2-1-3-7-25/h21-26,28-30H,1-20H2/t21-,22+,23?,24?,26?/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone?
2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 507.79 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 163164565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).