1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone

C16H24N2OS — CID 146483126

IUPAC1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CS)C2)cc1
InChIInChI=1S/C16H24N2OS/c1-12(2)13-5-7-14(8-6-13)17-15-4-3-9-18(10-15)16(19)11-20/h5-8,12,15,17,20H,3-4,9-11H2,1-2H3
InChIKeyKPUBGCIPABTONO-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.14
Rot. Bonds4

About 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone

1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone (PubChem CID 146483126) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
PubChem CID146483126
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
SMILESCC(C)c1ccc(NC2CCCN(C(=O)CS)C2)cc1
InChIInChI=1S/C16H24N2OS/c1-12(2)13-5-7-14(8-6-13)17-15-4-3-9-18(10-15)16(19)11-20/h5-8,12,15,17,20H,3-4,9-11H2,1-2H3
InChIKeyKPUBGCIPABTONO-UHFFFAOYSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]pent-4-en-1-one
CID 45245914
ethyl 2-[[(3S)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]amino]acetate
CID 42193925
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]-thiophen-3-ylmethanone
CID 26392166
3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42454819
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610
[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone?
The IUPAC name of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone (CID 146483126) is 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone is CC(C)c1ccc(NC2CCCN(C(=O)CS)C2)cc1.
What is the InChIKey of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone?
The InChIKey is KPUBGCIPABTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12(2)13-5-7-14(8-6-13)17-15-4-3-9-18(10-15)16(19)11-20/h5-8,12,15,17,20H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone?
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone has a molecular weight of 292.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone is sourced from PubChem (CID 146483126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).