N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

C19H33N2O4S+ — CID 91418330

IUPACN-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESCCC(O)C(C)(C)c1cc(NC(=O)C(C)(C)SC2CCOCC2)o[n+]1C
InChIInChI=1S/C19H32N2O4S/c1-7-15(22)18(2,3)14-12-16(25-21(14)6)20-17(23)19(4,5)26-13-8-10-24-11-9-13/h12-13,15,22H,7-11H2,1-6H3/p+1
InChIKeyFDGDXTAJJIGRDY-UHFFFAOYSA-O
MW385.55 g/mol
LogP2.78
Rot. Bonds7

About N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (PubChem CID 91418330) has the molecular formula C19H33N2O4S+ and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
PubChem CID91418330
Molecular FormulaC19H33N2O4S+
Molecular Weight385.55 g/mol
Exact Mass385.22
IUPAC NameN-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESCCC(O)C(C)(C)c1cc(NC(=O)C(C)(C)SC2CCOCC2)o[n+]1C
InChIInChI=1S/C19H32N2O4S/c1-7-15(22)18(2,3)14-12-16(25-21(14)6)20-17(23)19(4,5)26-13-8-10-24-11-9-13/h12-13,15,22H,7-11H2,1-6H3/p+1
InChIKeyFDGDXTAJJIGRDY-UHFFFAOYSA-O
XLogP2.78
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfanyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 143964708
2-methyl-2-(oxan-4-ylsulfanyl)-N-[3-(oxolan-3-yl)-1,2-oxazol-5-yl]propanamide
CID 90801928
2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
N-[1-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 136617395
N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 123789238
N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 143965069
N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 143964882
1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea
CID 118486686
4-tert-butylsulfanyloxane;2-(5-formamido-1,2-oxazol-3-yl)-2-methylpropanoic acid
CID 143964814
(2R)-N-[(3R)-3-hydroxy-3-(oxan-4-yl)propyl]-2-phenylbutanamide
CID 99996591
1-(oxan-4-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108912803
2-butan-2-ylsulfanyl-N-[3-(3-hydroxy-2-methylbutan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 91117963

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (CID 91418330) is N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is CCC(O)C(C)(C)c1cc(NC(=O)C(C)(C)SC2CCOCC2)o[n+]1C.
What is the InChIKey of N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is FDGDXTAJJIGRDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32N2O4S/c1-7-15(22)18(2,3)14-12-16(25-21(14)6)20-17(23)19(4,5)26-13-8-10-24-11-9-13/h12-13,15,22H,7-11H2,1-6H3/p+1.
What are the key properties of N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 385.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 91418330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).