2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide

C17H28N2O4S — CID 99788874

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
SMILESCCO[C@H]1C[C@@](CO)(NC(=O)CSCc2c(C)noc2C)C1(C)C
InChIInChI=1S/C17H28N2O4S/c1-6-22-14-7-17(10-20,16(14,4)5)18-15(21)9-24-8-13-11(2)19-23-12(13)3/h14,20H,6-10H2,1-5H3,(H,18,21)/t14-,17-/m0/s1
InChIKeyGPYXCEFFLIXBDR-YOEHRIQHSA-N
MW356.49 g/mol
LogP2.21
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide (PubChem CID 99788874) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
PubChem CID99788874
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
SMILESCCO[C@H]1C[C@@](CO)(NC(=O)CSCc2c(C)noc2C)C1(C)C
InChIInChI=1S/C17H28N2O4S/c1-6-22-14-7-17(10-20,16(14,4)5)18-15(21)9-24-8-13-11(2)19-23-12(13)3/h14,20H,6-10H2,1-5H3,(H,18,21)/t14-,17-/m0/s1
InChIKeyGPYXCEFFLIXBDR-YOEHRIQHSA-N
XLogP2.21
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 119034483
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
2-(dimethylamino)-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
CID 99826697
N-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18105931
N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2-pyridin-4-ylacetamide
CID 99826458
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]cyclopropanecarboxamide
CID 99826650
N-[1-(1-adamantyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166258
N-[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119034487
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-4-methylthiophene-3-carboxamide
CID 99826692

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide (CID 99788874) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide is CCO[C@H]1C[C@@](CO)(NC(=O)CSCc2c(C)noc2C)C1(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide?
The InChIKey is GPYXCEFFLIXBDR-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-6-22-14-7-17(10-20,16(14,4)5)18-15(21)9-24-8-13-11(2)19-23-12(13)3/h14,20H,6-10H2,1-5H3,(H,18,21)/t14-,17-/m0/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide has a molecular weight of 356.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide is sourced from PubChem (CID 99788874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).