1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone

C21H23N3O3S — CID 68704563

IUPAC1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(OCc3cscn3)cc2)nc1CC(=O)N1CCCC1C
InChIInChI=1S/C21H23N3O3S/c1-14-4-3-9-24(14)20(25)10-19-15(2)27-21(23-19)16-5-7-18(8-6-16)26-11-17-12-28-13-22-17/h5-8,12-14H,3-4,9-11H2,1-2H3
InChIKeyCMORJFUELVLRBI-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.24
Rot. Bonds6

About 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone

1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone (PubChem CID 68704563) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone
PubChem CID68704563
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(OCc3cscn3)cc2)nc1CC(=O)N1CCCC1C
InChIInChI=1S/C21H23N3O3S/c1-14-4-3-9-24(14)20(25)10-19-15(2)27-21(23-19)16-5-7-18(8-6-16)26-11-17-12-28-13-22-17/h5-8,12-14H,3-4,9-11H2,1-2H3
InChIKeyCMORJFUELVLRBI-UHFFFAOYSA-N
XLogP4.24
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone
CID 97066582
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119650306
[4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92734983
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 138381218
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 124691943
[4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 20916689
2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
CID 58951495
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl] carbamate
CID 68868786
N-[(1R,2R)-2-methylcyclohexyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 26738355
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628252
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 43981546
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4187317

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone (CID 68704563) is 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone is Cc1oc(-c2ccc(OCc3cscn3)cc2)nc1CC(=O)N1CCCC1C.
What is the InChIKey of 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone?
The InChIKey is CMORJFUELVLRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-3-9-24(14)20(25)10-19-15(2)27-21(23-19)16-5-7-18(8-6-16)26-11-17-12-28-13-22-17/h5-8,12-14H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone?
1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrrolidin-1-yl)-2-[5-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 68704563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).