1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone

C18H28N2OS — CID 75515157

IUPAC1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cccc(CSC(C)C)c2C)CC1
InChIInChI=1S/C18H28N2OS/c1-13(2)22-12-16-6-5-7-18(14(16)3)19-17-8-10-20(11-9-17)15(4)21/h5-7,13,17,19H,8-12H2,1-4H3
InChIKeyNCBDVOVRPFVICJ-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone

1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 75515157) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone
PubChem CID75515157
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cccc(CSC(C)C)c2C)CC1
InChIInChI=1S/C18H28N2OS/c1-13(2)22-12-16-6-5-7-18(14(16)3)19-17-8-10-20(11-9-17)15(4)21/h5-7,13,17,19H,8-12H2,1-4H3
InChIKeyNCBDVOVRPFVICJ-UHFFFAOYSA-N
XLogP4.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide
CID 119333778
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119333784
1-[4-(2,3-dichloroanilino)piperidin-1-yl]ethanone
CID 43772128
4-(2,3-dimethylanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83236371
2-amino-1-[4-(2,3-dimethylanilino)piperidin-1-yl]ethanone
CID 67480098
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
CID 43737247
1-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119333795
1-[4-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]anilino]piperidin-1-yl]ethanone
CID 97332541
1-[4-[2-[(2,6-dimethylmorpholin-4-yl)methyl]anilino]piperidin-1-yl]ethanone
CID 75471111
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
ethane;1-[4-(3-methylanilino)piperidin-1-yl]ethanone
CID 144655325
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone (CID 75515157) is 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cccc(CSC(C)C)c2C)CC1.
What is the InChIKey of 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone?
The InChIKey is NCBDVOVRPFVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-13(2)22-12-16-6-5-7-18(14(16)3)19-17-8-10-20(11-9-17)15(4)21/h5-7,13,17,19H,8-12H2,1-4H3.
What are the key properties of 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone?
1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 320.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-3-(propan-2-ylsulfanylmethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 75515157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).