(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C18H21NO2S2 — CID 50985347

IUPAC(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1O
InChIInChI=1S/C18H21NO2S2/c1-13-5-8-22-18(13)16-4-6-19(11-17(16)21)10-15-9-14(12-23-15)3-2-7-20/h5,8-9,12,16-17,20-21H,4,6-7,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyGODVMQAGVIOUMM-IAGOWNOFSA-N
MW347.51 g/mol
LogP2.81
Rot. Bonds3

About (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 50985347) has the molecular formula C18H21NO2S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID50985347
Molecular FormulaC18H21NO2S2
Molecular Weight347.51 g/mol
Exact Mass347.10
IUPAC Name(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1O
InChIInChI=1S/C18H21NO2S2/c1-13-5-8-22-18(13)16-4-6-19(11-17(16)21)10-15-9-14(12-23-15)3-2-7-20/h5,8-9,12,16-17,20-21H,4,6-7,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyGODVMQAGVIOUMM-IAGOWNOFSA-N
XLogP2.81
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 50985347) is (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is GODVMQAGVIOUMM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-13-5-8-22-18(13)16-4-6-19(11-17(16)21)10-15-9-14(12-23-15)3-2-7-20/h5,8-9,12,16-17,20-21H,4,6-7,10-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 347.51 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 50985347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).