S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate

C16H24N2O2S — CID 167293098

IUPACS-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate
SMILESCSC(=O)CCc1ccnc(OC2CC(NC(C)C)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-11(2)18-13-9-14(10-13)20-15-8-12(6-7-17-15)4-5-16(19)21-3/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3
InChIKeyUJIYPZKJTGIZHP-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.81
Rot. Bonds7

About S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate

S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate (PubChem CID 167293098) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate.

Molecular Properties

Compound NameS-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate
PubChem CID167293098
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameS-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate
SMILESCSC(=O)CCc1ccnc(OC2CC(NC(C)C)C2)c1
InChIInChI=1S/C16H24N2O2S/c1-11(2)18-13-9-14(10-13)20-15-8-12(6-7-17-15)4-5-16(19)21-3/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3
InChIKeyUJIYPZKJTGIZHP-UHFFFAOYSA-N
XLogP2.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-2-pyridinyl)oxy]-N-propan-2-ylcyclobutan-1-amine
CID 135175004
S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
CID 134582859
N-[3-[(4-ethyl-2-pyridinyl)oxy]cyclobutyl]thiohydroxylamine
CID 146526583
N-ethyl-3-[(4-propan-2-yl-2-pyridinyl)oxy]cyclobutan-1-amine
CID 155215060
N-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62287517
2-cyclobutyloxy-4-ethylpyridine
CID 118553785
1-[6-[3-(ethylamino)cyclobutyl]oxy-3-pyridinyl]-4-methylpentan-3-one
CID 146179421
1-[4-[3-(tert-butylamino)cyclobutyl]oxypiperidin-1-yl]-3-methylbutan-2-one;N-tert-butyl-3-[1-(2-methylpropyl)piperidin-4-yl]oxycyclobutan-1-amine;N-propan-2-yl-3-[(4-propan-2-yl-2-pyridinyl)oxy]cyclobutan-1-amine
CID 158084954
(2S)-2-acetamido-N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-methylbutanamide
CID 95301519
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-phenoxypropanamide
CID 86981489
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-(methylamino)acetamide
CID 120704184
4-[(2-cyclohexyloxy-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 122030855

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate?
The IUPAC name of S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate (CID 167293098) is S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate.
What is the SMILES notation for S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate?
The canonical SMILES for S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate is CSC(=O)CCc1ccnc(OC2CC(NC(C)C)C2)c1.
What is the InChIKey of S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate?
The InChIKey is UJIYPZKJTGIZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)18-13-9-14(10-13)20-15-8-12(6-7-17-15)4-5-16(19)21-3/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3.
What are the key properties of S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate?
S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate has a molecular weight of 308.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[2-[3-(propan-2-ylamino)cyclobutyl]oxy-4-pyridinyl]propanethioate is sourced from PubChem (CID 167293098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).