[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C13H20N2O3S — CID 164632449

IUPAC[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CC[C@@H](CO)[C@@H](O)C2)cs1
InChIInChI=1S/C13H20N2O3S/c1-2-3-12-14-10(8-19-12)13(18)15-5-4-9(7-16)11(17)6-15/h8-9,11,16-17H,2-7H2,1H3/t9-,11-/m0/s1
InChIKeyCIIFLDSRHMLSRG-ONGXEEELSA-N
MW284.38 g/mol
LogP0.91
Rot. Bonds4

About [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 164632449) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID164632449
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CC[C@@H](CO)[C@@H](O)C2)cs1
InChIInChI=1S/C13H20N2O3S/c1-2-3-12-14-10(8-19-12)13(18)15-5-4-9(7-16)11(17)6-15/h8-9,11,16-17H,2-7H2,1H3/t9-,11-/m0/s1
InChIKeyCIIFLDSRHMLSRG-ONGXEEELSA-N
XLogP0.91
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 164632449) is [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2CC[C@@H](CO)[C@@H](O)C2)cs1.
What is the InChIKey of [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is CIIFLDSRHMLSRG-ONGXEEELSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-3-12-14-10(8-19-12)13(18)15-5-4-9(7-16)11(17)6-15/h8-9,11,16-17H,2-7H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 284.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 164632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).