[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol

C22H26N2O3S — CID 126808344

IUPAC[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESCc1noc(C)c1COc1ccc(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C22H26N2O3S/c1-15-22(16(2)27-23-15)13-26-20-5-3-17(4-6-20)9-24-10-19(12-25)21(11-24)18-7-8-28-14-18/h3-8,14,19,21,25H,9-13H2,1-2H3/t19-,21-/m0/s1
InChIKeyWLCPDICJECQWPM-FPOVZHCZSA-N
MW398.53 g/mol
LogP4.14
Rot. Bonds7

About [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol

[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol (PubChem CID 126808344) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
PubChem CID126808344
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESCc1noc(C)c1COc1ccc(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C22H26N2O3S/c1-15-22(16(2)27-23-15)13-26-20-5-3-17(4-6-20)9-24-10-19(12-25)21(11-24)18-7-8-28-14-18/h3-8,14,19,21,25H,9-13H2,1-2H3/t19-,21-/m0/s1
InChIKeyWLCPDICJECQWPM-FPOVZHCZSA-N
XLogP4.14
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 126813005
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 102562013
(2S)-2-amino-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanol
CID 66515955
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 30874435
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 43041567
N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 60657484
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9268823
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 35743315
[1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]cyclopentyl]methanol
CID 111916814
2-[1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 110084895
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
CID 112806366
N-cyclopentyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 9265218

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol (CID 126808344) is [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol is Cc1noc(C)c1COc1ccc(CN2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1.
What is the InChIKey of [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The InChIKey is WLCPDICJECQWPM-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-22(16(2)27-23-15)13-26-20-5-3-17(4-6-20)9-24-10-19(12-25)21(11-24)18-7-8-28-14-18/h3-8,14,19,21,25H,9-13H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
[(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol has a molecular weight of 398.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 126808344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).