[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone

C15H20F2N2OS — CID 166307242

IUPAC[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H](N)C1CCN(C(=O)c2ccccc2SC(F)F)CC1
InChIInChI=1S/C15H20F2N2OS/c1-10(18)11-6-8-19(9-7-11)14(20)12-4-2-3-5-13(12)21-15(16)17/h2-5,10-11,15H,6-9,18H2,1H3/t10-/m1/s1
InChIKeyNWRKAVNXLJCMGE-SNVBAGLBSA-N
MW314.40 g/mol
LogP3.20
Rot. Bonds4

About [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone

[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone (PubChem CID 166307242) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
PubChem CID166307242
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
SMILESC[C@@H](N)C1CCN(C(=O)c2ccccc2SC(F)F)CC1
InChIInChI=1S/C15H20F2N2OS/c1-10(18)11-6-8-19(9-7-11)14(20)12-4-2-3-5-13(12)21-15(16)17/h2-5,10-11,15H,6-9,18H2,1H3/t10-/m1/s1
InChIKeyNWRKAVNXLJCMGE-SNVBAGLBSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63106593
[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121192017
[4-(1-aminoethyl)piperidin-1-yl]-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
CID 119518567
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
[4-(1-aminoethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63597089
N-[2-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide;hydrochloride
CID 119520283

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone (CID 166307242) is [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone is C[C@@H](N)C1CCN(C(=O)c2ccccc2SC(F)F)CC1.
What is the InChIKey of [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The InChIKey is NWRKAVNXLJCMGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-10(18)11-6-8-19(9-7-11)14(20)12-4-2-3-5-13(12)21-15(16)17/h2-5,10-11,15H,6-9,18H2,1H3/t10-/m1/s1.
What are the key properties of [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone has a molecular weight of 314.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 166307242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).