1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one

C17H26N2O2S — CID 120815924

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(22-14-7-5-13(21-4)6-8-14)16(20)19-10-9-15(18)17(2,3)11-19/h5-8,12,15H,9-11,18H2,1-4H3
InChIKeyMYZRQOXZGCLAJR-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.76
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 120815924) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID120815924
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(22-14-7-5-13(21-4)6-8-14)16(20)19-10-9-15(18)17(2,3)11-19/h5-8,12,15H,9-11,18H2,1-4H3
InChIKeyMYZRQOXZGCLAJR-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 119621716
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)propan-1-one
CID 120818307
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one
CID 120819721
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120818509
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-thiophen-3-ylpropan-1-one
CID 120814120
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
CID 120817338
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120819720
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 120818369
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one (CID 120815924) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SC(C)C(=O)N2CCC(N)C(C)(C)C2)cc1.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is MYZRQOXZGCLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(22-14-7-5-13(21-4)6-8-14)16(20)19-10-9-15(18)17(2,3)11-19/h5-8,12,15H,9-11,18H2,1-4H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 322.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 120815924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).