[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone

C14H15N3O2S — CID 131688216

IUPAC[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H15N3O2S/c18-13-6-7-17(14(19)11-9-20-16-15-11)12(13)8-10-4-2-1-3-5-10/h1-5,9,12-13,18H,6-8H2/t12-,13-/m0/s1
InChIKeyDBZSXBBSCAQXED-STQMWFEESA-N
MW289.36 g/mol
LogP1.36
Rot. Bonds3

About [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone

[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone (PubChem CID 131688216) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
PubChem CID131688216
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H15N3O2S/c18-13-6-7-17(14(19)11-9-20-16-15-11)12(13)8-10-4-2-1-3-5-10/h1-5,9,12-13,18H,6-8H2/t12-,13-/m0/s1
InChIKeyDBZSXBBSCAQXED-STQMWFEESA-N
XLogP1.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673279
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131688110
[(2R,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 124835252
(4R)-4-benzyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23991572
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(thiadiazol-4-yl)methanone
CID 131686042
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 97470101
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131688189
(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 23587399
2-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]oxyacetic acid
CID 65214503
3-[1-(thiadiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65214242
(2S,4S)-4-hydroxy-1-(thiadiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65214873

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone (CID 131688216) is [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone is O=C(c1csnn1)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is DBZSXBBSCAQXED-STQMWFEESA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-13-6-7-17(14(19)11-9-20-16-15-11)12(13)8-10-4-2-1-3-5-10/h1-5,9,12-13,18H,6-8H2/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone?
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 289.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131688216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).