2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

C19H26FN5O2S — CID 43034105

IUPAC2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2nnc(COc3ccc(F)cc3)n2N)C1
InChIInChI=1S/C19H26FN5O2S/c1-12-8-13(2)10-24(9-12)18(26)14(3)28-19-23-22-17(25(19)21)11-27-16-6-4-15(20)5-7-16/h4-7,12-14H,8-11,21H2,1-3H3
InChIKeyFRBBWGQLRRLRQH-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.70
Rot. Bonds6

About 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 43034105) has the molecular formula C19H26FN5O2S and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
PubChem CID43034105
Molecular FormulaC19H26FN5O2S
Molecular Weight407.52 g/mol
Exact Mass407.18
IUPAC Name2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2nnc(COc3ccc(F)cc3)n2N)C1
InChIInChI=1S/C19H26FN5O2S/c1-12-8-13(2)10-24(9-12)18(26)14(3)28-19-23-22-17(25(19)21)11-27-16-6-4-15(20)5-7-16/h4-7,12-14H,8-11,21H2,1-3H3
InChIKeyFRBBWGQLRRLRQH-UHFFFAOYSA-N
XLogP2.70
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 55562549
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 46548114
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 46647117
(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41092927
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 46640168
(2S)-2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7989827
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46822354

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (CID 43034105) is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is CC1CC(C)CN(C(=O)C(C)Sc2nnc(COc3ccc(F)cc3)n2N)C1.
What is the InChIKey of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is FRBBWGQLRRLRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2S/c1-12-8-13(2)10-24(9-12)18(26)14(3)28-19-23-22-17(25(19)21)11-27-16-6-4-15(20)5-7-16/h4-7,12-14H,8-11,21H2,1-3H3.
What are the key properties of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 407.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 43034105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).