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

C20H30ClN6O2- — CID 53312829

IUPAC(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
SMILESCC(C)C[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1.[Cl-]
InChIInChI=1S/C20H30N6O2.ClH/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;1H/p-1/t17-,19-;/m0./s1
InChIKeyPSMGOGYUMMWNAF-QQTWVUFVSA-M
MW421.95 g/mol
LogP-1.75
Rot. Bonds7

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

(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride (PubChem CID 53312829) has the molecular formula C20H30ClN6O2- and a molecular weight of 421.95 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
PubChem CID53312829
Molecular FormulaC20H30ClN6O2-
Molecular Weight421.95 g/mol
Exact Mass421.21
IUPAC Name(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride
SMILESCC(C)C[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1.[Cl-]
InChIInChI=1S/C20H30N6O2.ClH/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;1H/p-1/t17-,19-;/m0./s1
InChIKeyPSMGOGYUMMWNAF-QQTWVUFVSA-M
XLogP-1.75
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 126547394
(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 (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride?
The IUPAC name of (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride (CID 53312829) is (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride?
The canonical SMILES for (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride is CC(C)C[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCNCC2)nn1.[Cl-].
What is the InChIKey of (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride?
The InChIKey is PSMGOGYUMMWNAF-QQTWVUFVSA-M. The full InChI is InChI=1S/C20H30N6O2.ClH/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;1H/p-1/t17-,19-;/m0./s1.
What are the key properties of (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride?
(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride has a molecular weight of 421.95 g/mol, XLogP of -1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one chloride is sourced from PubChem (CID 53312829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).