2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C17H24N2O3S — CID 51634112

IUPAC2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2ccc(CO)o2)CCN1Cc1ccsc1
InChIInChI=1S/C17H24N2O3S/c20-7-3-15-10-18(11-16-1-2-17(12-21)22-16)5-6-19(15)9-14-4-8-23-13-14/h1-2,4,8,13,15,20-21H,3,5-7,9-12H2/t15-/m0/s1
InChIKeyKKKWQIYYDCTWTG-HNNXBMFYSA-N
MW336.46 g/mol
LogP1.90
Rot. Bonds7

About 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 51634112) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID51634112
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2ccc(CO)o2)CCN1Cc1ccsc1
InChIInChI=1S/C17H24N2O3S/c20-7-3-15-10-18(11-16-1-2-17(12-21)22-16)5-6-19(15)9-14-4-8-23-13-14/h1-2,4,8,13,15,20-21H,3,5-7,9-12H2/t15-/m0/s1
InChIKeyKKKWQIYYDCTWTG-HNNXBMFYSA-N
XLogP1.90
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-benzofuran-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45213908
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 45212256
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51630860
2-[1-benzyl-4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 126460832
4-chloro-2-[[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]phenol
CID 45187791
2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 45238988
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 51906840
2-[4-(1H-benzimidazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 45186034
2-[(2S)-4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 30852132
2-[1-[(3,4-difluorophenyl)methyl]-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 45217777
3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 30733320

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 51634112) is 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2ccc(CO)o2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is KKKWQIYYDCTWTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-7-3-15-10-18(11-16-1-2-17(12-21)22-16)5-6-19(15)9-14-4-8-23-13-14/h1-2,4,8,13,15,20-21H,3,5-7,9-12H2/t15-/m0/s1.
What are the key properties of 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 336.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 51634112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).