3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one

C16H24N2O2S — CID 119487625

IUPAC3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCSc2ccc(OC)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-17-13-4-3-10-18(12-13)16(19)9-11-21-15-7-5-14(20-2)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyUJSPYYODLBYZCB-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.39
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one

3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 119487625) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID119487625
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCNC1CCCN(C(=O)CCSc2ccc(OC)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-17-13-4-3-10-18(12-13)16(19)9-11-21-15-7-5-14(20-2)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyUJSPYYODLBYZCB-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
4-(4-methoxyphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119487644
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one (CID 119487625) is 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one is CNC1CCCN(C(=O)CCSc2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is UJSPYYODLBYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17-13-4-3-10-18(12-13)16(19)9-11-21-15-7-5-14(20-2)6-8-15/h5-8,13,17H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119487625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).