2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one

C20H30N6O2 — CID 126547394

IUPAC2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C)C[C@H](N)c1cn(C(Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C20H30N6O2/c1-14(2)11-17(21)18-13-26(24-23-18)19(12-15-3-5-16(27)6-4-15)20(28)25-9-7-22-8-10-25/h3-6,13-14,17,19,22,27H,7-12,21H2,1-2H3/t17-,19?/m0/s1
InChIKeyLIFOJSHSKCYTSN-KKFHFHRHSA-N
MW386.50 g/mol
LogP1.25
Rot. Bonds7

About 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one

2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 126547394) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
PubChem CID126547394
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C)C[C@H](N)c1cn(C(Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C20H30N6O2/c1-14(2)11-17(21)18-13-26(24-23-18)19(12-15-3-5-16(27)6-4-15)20(28)25-9-7-22-8-10-25/h3-6,13-14,17,19,22,27H,7-12,21H2,1-2H3/t17-,19?/m0/s1
InChIKeyLIFOJSHSKCYTSN-KKFHFHRHSA-N
XLogP1.25
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-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

(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
CID 53312829
(2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 22835852
(4S)-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-[4-[4-[4-[(2S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
CID 16745382
6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
CID 126547396
(2S)-6-amino-2-[4-[(1R)-1-amino-2-hydroxyethyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]hexan-1-one;hydrochloride
CID 135831978
(2S)-1-(4-tert-butylpiperazin-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 71124110
(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
CID 126547102
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82095106
(2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride
CID 16745383
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
2-hydroxy-3-(4-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82086871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one (CID 126547394) is 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is CC(C)C[C@H](N)c1cn(C(Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1.
What is the InChIKey of 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is LIFOJSHSKCYTSN-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-14(2)11-17(21)18-13-26(24-23-18)19(12-15-3-5-16(27)6-4-15)20(28)25-9-7-22-8-10-25/h3-6,13-14,17,19,22,27H,7-12,21H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one?
2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 386.50 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 126547394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).