1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one

C14H22N2O2S — CID 146526537

IUPAC1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one
SMILESCC(C)NCCCOc1ccc(C(=O)C(C)S)nc1
InChIInChI=1S/C14H22N2O2S/c1-10(2)15-7-4-8-18-12-5-6-13(16-9-12)14(17)11(3)19/h5-6,9-11,15,19H,4,7-8H2,1-3H3
InChIKeyRJNCUFMGSSORPT-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.35
Rot. Bonds8

About 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one

1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one (PubChem CID 146526537) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one
PubChem CID146526537
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one
SMILESCC(C)NCCCOc1ccc(C(=O)C(C)S)nc1
InChIInChI=1S/C14H22N2O2S/c1-10(2)15-7-4-8-18-12-5-6-13(16-9-12)14(17)11(3)19/h5-6,9-11,15,19H,4,7-8H2,1-3H3
InChIKeyRJNCUFMGSSORPT-UHFFFAOYSA-N
XLogP2.35
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]butan-1-one
CID 146607017
4-[3-(propan-2-ylamino)propoxy]pyridine-2-carboxamide
CID 62347462
N-[2-[(6-nitro-3-pyridinyl)oxy]ethyl]propan-2-amine
CID 115001598
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
CID 142409465
3-(3-chloropropoxy)pyridine;N-propan-2-yl-3-pyridin-3-yloxypropan-1-amine
CID 18433344
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
N-(2-phenoxyethyl)-4-(propan-2-ylamino)butanamide
CID 55017381
N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
methyl 6-[3-(propan-2-ylamino)propoxy]pyrazine-2-carboxylate
CID 66455846
3-(4-phenylmethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 13338480
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2298232

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one (CID 146526537) is 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one is CC(C)NCCCOc1ccc(C(=O)C(C)S)nc1.
What is the InChIKey of 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one?
The InChIKey is RJNCUFMGSSORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(2)15-7-4-8-18-12-5-6-13(16-9-12)14(17)11(3)19/h5-6,9-11,15,19H,4,7-8H2,1-3H3.
What are the key properties of 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one?
1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one has a molecular weight of 282.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(propan-2-ylamino)propoxy]-2-pyridinyl]-2-sulfanylpropan-1-one is sourced from PubChem (CID 146526537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).