(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride

C14H26ClN5O — CID 86784374

IUPAC(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2ccnn2)CC1.Cl
InChIInChI=1S/C14H25N5O.ClH/c1-3-11(2)13(15)14(20)18-7-4-12(5-8-18)10-19-9-6-16-17-19;/h6,9,11-13H,3-5,7-8,10,15H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyIQGAFCSHTIZRDE-JZKFLRDJSA-N
MW315.85 g/mol
LogP1.31
Rot. Bonds5

About (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride

(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 86784374) has the molecular formula C14H26ClN5O and a molecular weight of 315.85 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride
PubChem CID86784374
Molecular FormulaC14H26ClN5O
Molecular Weight315.85 g/mol
Exact Mass315.18
IUPAC Name(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2ccnn2)CC1.Cl
InChIInChI=1S/C14H25N5O.ClH/c1-3-11(2)13(15)14(20)18-7-4-12(5-8-18)10-19-9-6-16-17-19;/h6,9,11-13H,3-5,7-8,10,15H2,1-2H3;1H/t11-,13-;/m0./s1
InChIKeyIQGAFCSHTIZRDE-JZKFLRDJSA-N
XLogP1.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride with MolForge

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Related Compounds

(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46994272
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120873415
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
N-[1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidin-4-yl]acetamide
CID 113314985
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
N-(2-propan-2-ylpyrazol-3-yl)-4-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 75388055
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
[(1S,2R)-2-cyclopropylcyclopropyl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 128504001
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride (CID 86784374) is (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride is CC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2ccnn2)CC1.Cl.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is IQGAFCSHTIZRDE-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H25N5O.ClH/c1-3-11(2)13(15)14(20)18-7-4-12(5-8-18)10-19-9-6-16-17-19;/h6,9,11-13H,3-5,7-8,10,15H2,1-2H3;1H/t11-,13-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride?
(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 315.85 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 86784374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).