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

C19H26N4O — CID 92582374

IUPAC(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](Cn1cncn1)C(=O)N1CCCC[C@@H]1CCc1ccccc1
InChIInChI=1S/C19H26N4O/c1-16(13-22-15-20-14-21-22)19(24)23-12-6-5-9-18(23)11-10-17-7-3-2-4-8-17/h2-4,7-8,14-16,18H,5-6,9-13H2,1H3/t16-,18+/m0/s1
InChIKeyLYXZCEURXPOHMK-FUHWJXTLSA-N
MW326.44 g/mol
LogP2.93
Rot. Bonds6

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

(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 92582374) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID92582374
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](Cn1cncn1)C(=O)N1CCCC[C@@H]1CCc1ccccc1
InChIInChI=1S/C19H26N4O/c1-16(13-22-15-20-14-21-22)19(24)23-12-6-5-9-18(23)11-10-17-7-3-2-4-8-17/h2-4,7-8,14-16,18H,5-6,9-13H2,1H3/t16-,18+/m0/s1
InChIKeyLYXZCEURXPOHMK-FUHWJXTLSA-N
XLogP2.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46957978
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459
1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
(2R)-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51592036
N-(2-phenylethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146131423
3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid
CID 56895516
2-methoxyethyl (2R)-2-(2-phenylethyl)piperidine-1-carboxylate
CID 95724358
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97119632
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96576779
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
N-[2-[(2R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]ethyl]benzamide
CID 92634245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 92582374) is (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H](Cn1cncn1)C(=O)N1CCCC[C@@H]1CCc1ccccc1.
What is the InChIKey of (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is LYXZCEURXPOHMK-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26N4O/c1-16(13-22-15-20-14-21-22)19(24)23-12-6-5-9-18(23)11-10-17-7-3-2-4-8-17/h2-4,7-8,14-16,18H,5-6,9-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 92582374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).