1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H24N4OS — CID 96578134

IUPAC1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC[C@H]1CCc1cccs1
InChIInChI=1S/C17H24N4OS/c22-17(7-3-10-20-14-18-13-19-20)21-11-2-1-5-15(21)8-9-16-6-4-12-23-16/h4,6,12-15H,1-3,5,7-11H2/t15-/m0/s1
InChIKeyBNLORKPJBYWDTB-HNNXBMFYSA-N
MW332.47 g/mol
LogP3.13
Rot. Bonds7

About 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 96578134) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID96578134
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC[C@H]1CCc1cccs1
InChIInChI=1S/C17H24N4OS/c22-17(7-3-10-20-14-18-13-19-20)21-11-2-1-5-15(21)8-9-16-6-4-12-23-16/h4,6,12-15H,1-3,5,7-11H2/t15-/m0/s1
InChIKeyBNLORKPJBYWDTB-HNNXBMFYSA-N
XLogP3.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95283925
1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96579347
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
5-[3-oxo-3-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propyl]-1,2-oxazol-3-one
CID 70743338
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
2-methyl-6-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyridazin-3-one
CID 45229333

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 96578134) is 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCC[C@H]1CCc1cccs1.
What is the InChIKey of 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is BNLORKPJBYWDTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4OS/c22-17(7-3-10-20-14-18-13-19-20)21-11-2-1-5-15(21)8-9-16-6-4-12-23-16/h4,6,12-15H,1-3,5,7-11H2/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 332.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 96578134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).