1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol

C20H27N3O2S — CID 163738716

IUPAC1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)N1N=C(c2ccsc2)OC1(CCCN)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-19(2,3)18(24)23-20(11-7-12-21,16-8-5-4-6-9-16)25-17(22-23)15-10-13-26-14-15/h4-6,8-10,13-14,18,24H,7,11-12,21H2,1-3H3
InChIKeyLFXLEUQNPQCJQX-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol

1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 163738716) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol
PubChem CID163738716
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)N1N=C(c2ccsc2)OC1(CCCN)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-19(2,3)18(24)23-20(11-7-12-21,16-8-5-4-6-9-16)25-17(22-23)15-10-13-26-14-15/h4-6,8-10,13-14,18,24H,7,11-12,21H2,1-3H3
InChIKeyLFXLEUQNPQCJQX-UHFFFAOYSA-N
XLogP3.70
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol (CID 163738716) is 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)N1N=C(c2ccsc2)OC1(CCCN)c1ccccc1.
What is the InChIKey of 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is LFXLEUQNPQCJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-19(2,3)18(24)23-20(11-7-12-21,16-8-5-4-6-9-16)25-17(22-23)15-10-13-26-14-15/h4-6,8-10,13-14,18,24H,7,11-12,21H2,1-3H3.
What are the key properties of 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol?
1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 373.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-2-phenyl-5-thiophen-3-yl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 163738716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).