2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol

C15H27N3O3S — CID 143964846

IUPAC2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol
SMILESCC(C)(C=O)SN1CCC1.CNc1cc(C(C)(C)CO)no1
InChIInChI=1S/C8H14N2O2.C7H13NOS/c1-8(2,5-11)6-4-7(9-3)12-10-6;1-7(2,6-9)10-8-4-3-5-8/h4,9,11H,5H2,1-3H3;6H,3-5H2,1-2H3
InChIKeySHNKWFVVKQMESN-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.30
Rot. Bonds6

About 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol

2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol (PubChem CID 143964846) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol
PubChem CID143964846
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol
SMILESCC(C)(C=O)SN1CCC1.CNc1cc(C(C)(C)CO)no1
InChIInChI=1S/C8H14N2O2.C7H13NOS/c1-8(2,5-11)6-4-7(9-3)12-10-6;1-7(2,6-9)10-8-4-3-5-8/h4,9,11H,5H2,1-3H3;6H,3-5H2,1-2H3
InChIKeySHNKWFVVKQMESN-UHFFFAOYSA-N
XLogP2.30
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(azetidin-1-ylsulfonyl)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 54771952
2-methyl-2-morpholin-4-ylsulfanylpropanal
CID 15570456
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(piperidin-4-ylamino)propanamide
CID 91421480
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-[methyl-[[(3R)-1-methylsulfinylpiperidin-3-yl]methyl]amino]propanamide
CID 126515535
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
2-[5-[[2-(4,4-difluoropentylsulfonyl)-2-methylpropyl]amino]-1,2-oxazol-3-yl]-2-methylpropan-1-ol
CID 123290411
2-[4-(6-amino-3-pyridinyl)phenyl]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
CID 66967919
2-(3-fluoropyrrolidin-1-yl)sulfanyl-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 143964784
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 70820826
(2S,4R)-1-(4-chlorophenyl)-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 67953455
1-[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]azetidine-2-carboxamide
CID 91501239
N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143333

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol?
The IUPAC name of 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol (CID 143964846) is 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol.
What is the SMILES notation for 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol?
The canonical SMILES for 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol is CC(C)(C=O)SN1CCC1.CNc1cc(C(C)(C)CO)no1.
What is the InChIKey of 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol?
The InChIKey is SHNKWFVVKQMESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.C7H13NOS/c1-8(2,5-11)6-4-7(9-3)12-10-6;1-7(2,6-9)10-8-4-3-5-8/h4,9,11H,5H2,1-3H3;6H,3-5H2,1-2H3.
What are the key properties of 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol?
2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol has a molecular weight of 329.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfanyl)-2-methylpropanal;2-methyl-2-[5-(methylamino)-1,2-oxazol-3-yl]propan-1-ol is sourced from PubChem (CID 143964846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).