1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

C18H25N5O — CID 124592280

IUPAC1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C18H25N5O/c1-14(19)15-6-5-11-22(12-15)18(24)10-9-17-21-20-13-23(17)16-7-3-2-4-8-16/h2-4,7-8,13-15H,5-6,9-12,19H2,1H3/t14-,15+/m1/s1
InChIKeyNYBJJLGTWAHIDI-CABCVRRESA-N
MW327.43 g/mol
LogP1.79
Rot. Bonds5

About 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 124592280) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID124592280
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESC[C@@H](N)[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C18H25N5O/c1-14(19)15-6-5-11-22(12-15)18(24)10-9-17-21-20-13-23(17)16-7-3-2-4-8-16/h2-4,7-8,13-15H,5-6,9-12,19H2,1H3/t14-,15+/m1/s1
InChIKeyNYBJJLGTWAHIDI-CABCVRRESA-N
XLogP1.79
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592278
1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124594058
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(3-phenylimidazol-4-yl)methanone
CID 124691893
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256236
1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124571312

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (CID 124592280) is 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is C[C@@H](N)[C@H]1CCCN(C(=O)CCc2nncn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is NYBJJLGTWAHIDI-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O/c1-14(19)15-6-5-11-22(12-15)18(24)10-9-17-21-20-13-23(17)16-7-3-2-4-8-16/h2-4,7-8,13-15H,5-6,9-12,19H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 124592280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).