2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C16H21N3O3S — CID 135099954

IUPAC2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@H]2O)on1
InChIInChI=1S/C16H21N3O3S/c1-11-5-13(22-18-11)6-12-8-19(9-15(12)20)10-16(21)17-7-14-3-2-4-23-14/h2-5,12,15,20H,6-10H2,1H3,(H,17,21)/t12-,15-/m1/s1
InChIKeyGWRGCBMLZGDRHM-IUODEOHRSA-N
MW335.43 g/mol
LogP1.20
Rot. Bonds6

About 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 135099954) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID135099954
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@H]2O)on1
InChIInChI=1S/C16H21N3O3S/c1-11-5-13(22-18-11)6-12-8-19(9-15(12)20)10-16(21)17-7-14-3-2-4-23-14/h2-5,12,15,20H,6-10H2,1H3,(H,17,21)/t12-,15-/m1/s1
InChIKeyGWRGCBMLZGDRHM-IUODEOHRSA-N
XLogP1.20
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135091412
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135109516
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
2-[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 172656051
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 134709981
2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
CID 171670665
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 49130402
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 39722478
(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134712194
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 135099954) is 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(C[C@@H]2CN(CC(=O)NCc3cccs3)C[C@H]2O)on1.
What is the InChIKey of 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GWRGCBMLZGDRHM-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-5-13(22-18-11)6-12-8-19(9-15(12)20)10-16(21)17-7-14-3-2-4-23-14/h2-5,12,15,20H,6-10H2,1H3,(H,17,21)/t12-,15-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 335.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 135099954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).