N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride

C18H27ClFN3O2S — CID 119546108

IUPACN-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C18H26FN3O2S.ClH/c1-13(18(24)22-9-7-14(8-10-22)11-20-2)25-12-17(23)21-16-5-3-15(19)4-6-16;/h3-6,13-14,20H,7-12H2,1-2H3,(H,21,23);1H
InChIKeyFJSLZANJKFKIIU-UHFFFAOYSA-N
MW403.95 g/mol
LogP2.77
Rot. Bonds7

About N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride

N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride (PubChem CID 119546108) has the molecular formula C18H27ClFN3O2S and a molecular weight of 403.95 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
PubChem CID119546108
Molecular FormulaC18H27ClFN3O2S
Molecular Weight403.95 g/mol
Exact Mass403.15
IUPAC NameN-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C18H26FN3O2S.ClH/c1-13(18(24)22-9-7-14(8-10-22)11-20-2)25-12-17(23)21-16-5-3-15(19)4-6-16;/h3-6,13-14,20H,7-12H2,1-2H3,(H,21,23);1H
InChIKeyFJSLZANJKFKIIU-UHFFFAOYSA-N
XLogP2.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride with MolForge

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Related Compounds

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55423922
2-[1-(3-anilinopyrrolidin-1-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 56580966
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55372552
N-(4-aminocyclohexyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119478124
2-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 30455222
N-(4-fluorophenyl)-2-[1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanylacetamide
CID 55675683
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51219865
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443855
1-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 119544632
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-piperidin-3-ylpropanamide;hydrochloride
CID 119428204
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride?
The IUPAC name of N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride (CID 119546108) is N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride?
The canonical SMILES for N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride is CNCC1CCN(C(=O)C(C)SCC(=O)Nc2ccc(F)cc2)CC1.Cl.
What is the InChIKey of N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride?
The InChIKey is FJSLZANJKFKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2S.ClH/c1-13(18(24)22-9-7-14(8-10-22)11-20-2)25-12-17(23)21-16-5-3-15(19)4-6-16;/h3-6,13-14,20H,7-12H2,1-2H3,(H,21,23);1H.
What are the key properties of N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride?
N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylacetamide;hydrochloride is sourced from PubChem (CID 119546108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).