[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

C17H20N2O3S — CID 56898107

IUPAC[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)s1
InChIInChI=1S/C17H20N2O3S/c1-11-18-15(12-5-3-2-4-6-12)16(23-11)17(22)19-8-7-13(10-20)14(21)9-19/h2-6,13-14,20-21H,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyRSUIRRWHLRDJCT-KGLIPLIRSA-N
MW332.42 g/mol
LogP1.93
Rot. Bonds3

About [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 56898107) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID56898107
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)s1
InChIInChI=1S/C17H20N2O3S/c1-11-18-15(12-5-3-2-4-6-12)16(23-11)17(22)19-8-7-13(10-20)14(21)9-19/h2-6,13-14,20-21H,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyRSUIRRWHLRDJCT-KGLIPLIRSA-N
XLogP1.93
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (CID 56898107) is [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)s1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is RSUIRRWHLRDJCT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-18-15(12-5-3-2-4-6-12)16(23-11)17(22)19-8-7-13(10-20)14(21)9-19/h2-6,13-14,20-21H,7-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 332.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56898107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).