5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole

C28H26N2O2S — CID 59067222

IUPAC5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole
SMILESCc1cn(-c2cccs2)cc1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1
InChIInChI=1S/C28H26N2O2S/c1-20-18-30(27-12-7-15-33-27)19-24(20)16-22-8-6-11-25(17-22)31-14-13-26-21(2)32-28(29-26)23-9-4-3-5-10-23/h3-12,15,17-19H,13-14,16H2,1-2H3
InChIKeyDEVWOBZEPJUYEL-UHFFFAOYSA-N
MW454.60 g/mol
LogP7.02
Rot. Bonds8

About 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole

5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole (PubChem CID 59067222) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole
PubChem CID59067222
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole
SMILESCc1cn(-c2cccs2)cc1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1
InChIInChI=1S/C28H26N2O2S/c1-20-18-30(27-12-7-15-33-27)19-24(20)16-22-8-6-11-25(17-22)31-14-13-26-21(2)32-28(29-26)23-9-4-3-5-10-23/h3-12,15,17-19H,13-14,16H2,1-2H3
InChIKeyDEVWOBZEPJUYEL-UHFFFAOYSA-N
XLogP7.02
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxybenzyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
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2-[2-(4-Fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]ethyl pyridine-3-carboxylate
CID 13583384
2-(2-Ethoxyphenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
CID 16191914
N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine
CID 45211159
4-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 42455578
2-(1-{[2-(4-Fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole
CID 45189696
4-(4-Fluorophenyl)-2-(4-methylthiophen-2-yl)-5-pyridin-4-yl-1,3-oxazole
CID 17852493
4,4,4-Trifluoro-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-pyrrol-1-ylbutan-2-one
CID 59096861
(1Z)-2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate
CID 59384885
2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-pyridin-3-ylsulfonylethanimidate
CID 72283475
5-(4-Methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-YL)methyl]-1H,2H,3H-thieno[2,3-E][1,4]diazepin-2-one
CID 20956263

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole (CID 59067222) is 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole is Cc1cn(-c2cccs2)cc1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.
What is the InChIKey of 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?
The InChIKey is DEVWOBZEPJUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-20-18-30(27-12-7-15-33-27)19-24(20)16-22-8-6-11-25(17-22)31-14-13-26-21(2)32-28(29-26)23-9-4-3-5-10-23/h3-12,15,17-19H,13-14,16H2,1-2H3.
What are the key properties of 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole?
5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole has a molecular weight of 454.60 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[3-[(4-methyl-1-thiophen-2-ylpyrrol-3-yl)methyl]phenoxy]ethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 59067222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).