N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide

C21H31NO4S — CID 54469164

IUPACN-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide
SMILESCN(O)C(=O)CCCCOC[C@@H]1[C@H](CCSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H31NO4S/c1-22(24)21(23)9-5-6-13-25-15-18-17(19-10-11-20(18)26-19)12-14-27-16-7-3-2-4-8-16/h2-4,7-8,17-20,24H,5-6,9-15H2,1H3/t17-,18+,19-,20+/m0/s1
InChIKeyXHBRUGIZHDWUGN-ZGXWSNOMSA-N
MW393.55 g/mol
LogP4.00
Rot. Bonds11

About N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide

N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide (PubChem CID 54469164) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide.

Molecular Properties

Compound NameN-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide
PubChem CID54469164
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC NameN-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide
SMILESCN(O)C(=O)CCCCOC[C@@H]1[C@H](CCSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H31NO4S/c1-22(24)21(23)9-5-6-13-25-15-18-17(19-10-11-20(18)26-19)12-14-27-16-7-3-2-4-8-16/h2-4,7-8,17-20,24H,5-6,9-15H2,1H3/t17-,18+,19-,20+/m0/s1
InChIKeyXHBRUGIZHDWUGN-ZGXWSNOMSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54011731
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54044938
5-[[(1S,2R,3S,4R)-3-(cyclohexyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]-N-hydroxy-N-methylpentanamide
CID 54235287
N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
CID 57004128
5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54542162
5-[[(1S,2R,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 18599966
N-hydroxy-4-[2-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]pentanamide
CID 57207005
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
N-hydroxy-N-methyl-5-[[(1S,2S,3R,4R)-3-(pent-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanamide
CID 54164656
2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide?
The IUPAC name of N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide (CID 54469164) is N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide.
What is the SMILES notation for N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide?
The canonical SMILES for N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide is CN(O)C(=O)CCCCOC[C@@H]1[C@H](CCSc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide?
The InChIKey is XHBRUGIZHDWUGN-ZGXWSNOMSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-22(24)21(23)9-5-6-13-25-15-18-17(19-10-11-20(18)26-19)12-14-27-16-7-3-2-4-8-16/h2-4,7-8,17-20,24H,5-6,9-15H2,1H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide?
N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide has a molecular weight of 393.55 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide is sourced from PubChem (CID 54469164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).