3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol

C17H21NO2S2 — CID 110182850

IUPAC3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(=C(c2ccsc2)c2ccsc2)CC1
InChIInChI=1S/C17H21NO2S2/c19-10-16(20)9-18-5-1-13(2-6-18)17(14-3-7-21-11-14)15-4-8-22-12-15/h3-4,7-8,11-12,16,19-20H,1-2,5-6,9-10H2
InChIKeySUAWICLZDFDNDD-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.06
Rot. Bonds5

About 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol

3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol (PubChem CID 110182850) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol
PubChem CID110182850
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCC(=C(c2ccsc2)c2ccsc2)CC1
InChIInChI=1S/C17H21NO2S2/c19-10-16(20)9-18-5-1-13(2-6-18)17(14-3-7-21-11-14)15-4-8-22-12-15/h3-4,7-8,11-12,16,19-20H,1-2,5-6,9-10H2
InChIKeySUAWICLZDFDNDD-UHFFFAOYSA-N
XLogP3.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol (CID 110182850) is 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol is OCC(O)CN1CCC(=C(c2ccsc2)c2ccsc2)CC1.
What is the InChIKey of 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol?
The InChIKey is SUAWICLZDFDNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S2/c19-10-16(20)9-18-5-1-13(2-6-18)17(14-3-7-21-11-14)15-4-8-22-12-15/h3-4,7-8,11-12,16,19-20H,1-2,5-6,9-10H2.
What are the key properties of 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol?
3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol has a molecular weight of 335.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[di(thiophen-3-yl)methylidene]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 110182850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).