(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol

C17H24N2O3S — CID 28768593

IUPAC(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
SMILESOCC#Cc1csc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)c1
InChIInChI=1S/C17H24N2O3S/c20-7-1-2-14-10-15(23-13-14)11-18-4-3-16(17(21)12-18)19-5-8-22-9-6-19/h10,13,16-17,20-21H,3-9,11-12H2/t16-,17-/m1/s1
InChIKeyRGIWVZSRAQHOPH-IAGOWNOFSA-N
MW336.46 g/mol
LogP0.36
Rot. Bonds3

About (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol

(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol (PubChem CID 28768593) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
PubChem CID28768593
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
SMILESOCC#Cc1csc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)c1
InChIInChI=1S/C17H24N2O3S/c20-7-1-2-14-10-15(23-13-14)11-18-4-3-16(17(21)12-18)19-5-8-22-9-6-19/h10,13,16-17,20-21H,3-9,11-12H2/t16-,17-/m1/s1
InChIKeyRGIWVZSRAQHOPH-IAGOWNOFSA-N
XLogP0.36
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol?
The IUPAC name of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol (CID 28768593) is (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol is OCC#Cc1csc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)c1.
What is the InChIKey of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol?
The InChIKey is RGIWVZSRAQHOPH-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-7-1-2-14-10-15(23-13-14)11-18-4-3-16(17(21)12-18)19-5-8-22-9-6-19/h10,13,16-17,20-21H,3-9,11-12H2/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol?
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol has a molecular weight of 336.46 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol is sourced from PubChem (CID 28768593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).