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

C21H22N2O3S — CID 9467316

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESCc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C21H22N2O3S/c1-14-18(15(2)26-22-14)13-25-17-9-7-16(8-10-17)21(24)23-11-3-5-19(23)20-6-4-12-27-20/h4,6-10,12,19H,3,5,11,13H2,1-2H3/t19-/m0/s1
InChIKeyBNWYZUJHGNGABV-IBGZPJMESA-N
MW382.49 g/mol
LogP4.91
Rot. Bonds5

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

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (PubChem CID 9467316) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
PubChem CID9467316
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
SMILESCc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C21H22N2O3S/c1-14-18(15(2)26-22-14)13-25-17-9-7-16(8-10-17)21(24)23-11-3-5-19(23)20-6-4-12-27-20/h4,6-10,12,19H,3,5,11,13H2,1-2H3/t19-/m0/s1
InChIKeyBNWYZUJHGNGABV-IBGZPJMESA-N
XLogP4.91
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 97002054
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42896770
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 46603357
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46533896
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41292877
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 95585723
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41323095
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561
[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566022
[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]benzoyl]piperidine-4-carboxamide
CID 4789023

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone (CID 9467316) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is BNWYZUJHGNGABV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-18(15(2)26-22-14)13-25-17-9-7-16(8-10-17)21(24)23-11-3-5-19(23)20-6-4-12-27-20/h4,6-10,12,19H,3,5,11,13H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 382.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 9467316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).