N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide

C18H30N2O6S — CID 70896944

IUPACN-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide
SMILESCC(C)(COCCO)c1cc(NC(=O)C(C)(C)S(=O)C[C@H]2CCOC2)on1
InChIInChI=1S/C18H30N2O6S/c1-17(2,12-25-8-6-21)14-9-15(26-20-14)19-16(22)18(3,4)27(23)11-13-5-7-24-10-13/h9,13,21H,5-8,10-12H2,1-4H3,(H,19,22)/t13-,27?/m0/s1
InChIKeyPYHQVEVNNJTEOZ-NGXIVSIZSA-N
MW402.51 g/mol
LogP1.46
Rot. Bonds10

About N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide

N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide (PubChem CID 70896944) has the molecular formula C18H30N2O6S and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide.

Molecular Properties

Compound NameN-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide
PubChem CID70896944
Molecular FormulaC18H30N2O6S
Molecular Weight402.51 g/mol
Exact Mass402.18
IUPAC NameN-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide
SMILESCC(C)(COCCO)c1cc(NC(=O)C(C)(C)S(=O)C[C@H]2CCOC2)on1
InChIInChI=1S/C18H30N2O6S/c1-17(2,12-25-8-6-21)14-9-15(26-20-14)19-16(22)18(3,4)27(23)11-13-5-7-24-10-13/h9,13,21H,5-8,10-12H2,1-4H3,(H,19,22)/t13-,27?/m0/s1
InChIKeyPYHQVEVNNJTEOZ-NGXIVSIZSA-N
XLogP1.46
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide?
The IUPAC name of N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide (CID 70896944) is N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide.
What is the SMILES notation for N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide?
The canonical SMILES for N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide is CC(C)(COCCO)c1cc(NC(=O)C(C)(C)S(=O)C[C@H]2CCOC2)on1.
What is the InChIKey of N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide?
The InChIKey is PYHQVEVNNJTEOZ-NGXIVSIZSA-N. The full InChI is InChI=1S/C18H30N2O6S/c1-17(2,12-25-8-6-21)14-9-15(26-20-14)19-16(22)18(3,4)27(23)11-13-5-7-24-10-13/h9,13,21H,5-8,10-12H2,1-4H3,(H,19,22)/t13-,27?/m0/s1.
What are the key properties of N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide?
N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide has a molecular weight of 402.51 g/mol, XLogP of 1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-hydroxyethoxy)-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-[[(3S)-oxolan-3-yl]methylsulfinyl]propanamide is sourced from PubChem (CID 70896944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).