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

C17H26N2OS — CID 45190494

IUPAC2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H26N2OS/c1-13(2)14-6-8-15(9-7-14)18-16-5-4-10-19(11-16)17(20)12-21-3/h6-9,13,16,18H,4-5,10-12H2,1-3H3
InChIKeyXKFUIFMPHUMDSK-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.58
Rot. Bonds5

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

2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone (PubChem CID 45190494) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
PubChem CID45190494
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H26N2OS/c1-13(2)14-6-8-15(9-7-14)18-16-5-4-10-19(11-16)17(20)12-21-3/h6-9,13,16,18H,4-5,10-12H2,1-3H3
InChIKeyXKFUIFMPHUMDSK-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
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
5,6-dimethyl-3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56915957
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone (CID 45190494) is 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone is CSCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone?
The InChIKey is XKFUIFMPHUMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)14-6-8-15(9-7-14)18-16-5-4-10-19(11-16)17(20)12-21-3/h6-9,13,16,18H,4-5,10-12H2,1-3H3.
What are the key properties of 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone?
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone has a molecular weight of 306.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 45190494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).