2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C16H25N3O2S — CID 94382593

IUPAC2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H25N3O2S/c20-15-2-1-4-18(11-15)12-16(21)19-7-5-17(6-8-19)10-14-3-9-22-13-14/h3,9,13,15,20H,1-2,4-8,10-12H2/t15-/m0/s1
InChIKeyLTILSCVNBUPWRO-HNNXBMFYSA-N
MW323.46 g/mol
LogP0.85
Rot. Bonds4

About 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 94382593) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID94382593
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H25N3O2S/c20-15-2-1-4-18(11-15)12-16(21)19-7-5-17(6-8-19)10-14-3-9-22-13-14/h3,9,13,15,20H,1-2,4-8,10-12H2/t15-/m0/s1
InChIKeyLTILSCVNBUPWRO-HNNXBMFYSA-N
XLogP0.85
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86938987
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86966576
2-(3-hydroxypiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 60645203
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024
1-(azepan-1-yl)-2-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 129367078
[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86952141

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 94382593) is 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is LTILSCVNBUPWRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c20-15-2-1-4-18(11-15)12-16(21)19-7-5-17(6-8-19)10-14-3-9-22-13-14/h3,9,13,15,20H,1-2,4-8,10-12H2/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 323.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 94382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).