1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone

C21H24F2N2OS — CID 120819947

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone
SMILESCC1(C)CN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)CCC1N
InChIInChI=1S/C21H24F2N2OS/c1-21(2)13-25(11-10-18(21)24)20(26)19(14-6-4-3-5-7-14)27-15-8-9-16(22)17(23)12-15/h3-9,12,18-19H,10-11,13,24H2,1-2H3
InChIKeyYNOBRRAESYRBEL-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.38
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone (PubChem CID 120819947) has the molecular formula C21H24F2N2OS and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone
PubChem CID120819947
Molecular FormulaC21H24F2N2OS
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone
SMILESCC1(C)CN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)CCC1N
InChIInChI=1S/C21H24F2N2OS/c1-21(2)13-25(11-10-18(21)24)20(26)19(14-6-4-3-5-7-14)27-15-8-9-16(22)17(23)12-15/h3-9,12,18-19H,10-11,13,24H2,1-2H3
InChIKeyYNOBRRAESYRBEL-UHFFFAOYSA-N
XLogP4.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-difluorophenyl)sulfanyl-2-phenylethanone
CID 120818251
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
CID 120817338
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)-2-phenylethanone
CID 120817416
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone
CID 120806359
2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119398411
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)propan-1-one
CID 120818307
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 120819474
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one
CID 120819721

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone (CID 120819947) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone is CC1(C)CN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)CCC1N.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone?
The InChIKey is YNOBRRAESYRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2OS/c1-21(2)13-25(11-10-18(21)24)20(26)19(14-6-4-3-5-7-14)27-15-8-9-16(22)17(23)12-15/h3-9,12,18-19H,10-11,13,24H2,1-2H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone has a molecular weight of 390.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenyl)sulfanyl-2-phenylethanone is sourced from PubChem (CID 120819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).