(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one

C17H28N4O3 — CID 129461447

IUPAC(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)OC[C@H]3CCCO3)C2)n1
InChIInChI=1S/C17H28N4O3/c1-12(24-11-16-7-5-9-23-16)17(22)20-8-4-6-15(10-20)21-14(3)18-13(2)19-21/h12,15-16H,4-11H2,1-3H3/t12-,15+,16+/m0/s1
InChIKeyFHRVWQXIPFLCIB-APHBMKBZSA-N
MW336.44 g/mol
LogP1.64
Rot. Bonds5

About (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one

(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one (PubChem CID 129461447) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
PubChem CID129461447
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)OC[C@H]3CCCO3)C2)n1
InChIInChI=1S/C17H28N4O3/c1-12(24-11-16-7-5-9-23-16)17(22)20-8-4-6-15(10-20)21-14(3)18-13(2)19-21/h12,15-16H,4-11H2,1-3H3/t12-,15+,16+/m0/s1
InChIKeyFHRVWQXIPFLCIB-APHBMKBZSA-N
XLogP1.64
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]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

(2R)-2-cyclopentyloxy-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95768828
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 100899754
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95737246
N-[(1S)-1-cyclopentyl-2-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95736974
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
1-(3-aminopiperidin-1-yl)-2-(oxan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119381744
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
2-[(2S)-4-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]morpholin-2-yl]acetic acid
CID 125120231
(2S)-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]butan-1-one
CID 95283105
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one (CID 129461447) is (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@H](C)OC[C@H]3CCCO3)C2)n1.
What is the InChIKey of (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one?
The InChIKey is FHRVWQXIPFLCIB-APHBMKBZSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12(24-11-16-7-5-9-23-16)17(22)20-8-4-6-15(10-20)21-14(3)18-13(2)19-21/h12,15-16H,4-11H2,1-3H3/t12-,15+,16+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one?
(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one is sourced from PubChem (CID 129461447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).