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

C17H20N2O3S — CID 133115875

IUPAC(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C17H20N2O3S/c20-10-13-6-7-19(9-15(13)21)17(22)14-11-23-16(18-14)8-12-4-2-1-3-5-12/h1-5,11,13,15,20-21H,6-10H2/t13-,15+/m0/s1
InChIKeyZPJADOMDDUPTLM-DZGCQCFKSA-N
MW332.42 g/mol
LogP1.55
Rot. Bonds4

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

(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 133115875) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID133115875
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1csc(Cc2ccccc2)n1)N1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C17H20N2O3S/c20-10-13-6-7-19(9-15(13)21)17(22)14-11-23-16(18-14)8-12-4-2-1-3-5-12/h1-5,11,13,15,20-21H,6-10H2/t13-,15+/m0/s1
InChIKeyZPJADOMDDUPTLM-DZGCQCFKSA-N
XLogP1.55
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 136536280
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 154860981
[2-[(3-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 110021460
(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
N-(2-aminoethyl)-1-(2-benzyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119479884
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
2-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50967528
[(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 42154386
[1-(2-benzyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45171795

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 133115875) is (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1csc(Cc2ccccc2)n1)N1CC[C@@H](CO)[C@H](O)C1.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is ZPJADOMDDUPTLM-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-10-13-6-7-19(9-15(13)21)17(22)14-11-23-16(18-14)8-12-4-2-1-3-5-12/h1-5,11,13,15,20-21H,6-10H2/t13-,15+/m0/s1.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 332.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 133115875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).