4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole

C27H14N8O3S2 — CID 141374333

IUPAC4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole
SMILESc1c[nH]c(-c2nc3cc(-c4ccon4)c(-c4nccs4)c(-c4conn4)c3c(-c3ncco3)c2-c2ccsn2)c1
InChIInChI=1S/C27H14N8O3S2/c1-2-17(28-5-1)25-23(16-4-10-40-34-16)24(26-29-6-9-36-26)21-18(31-25)12-14(15-3-8-37-33-15)20(27-30-7-11-39-27)22(21)19-13-38-35-32-19/h1-13,28H
InChIKeyHVAGECXUMVLHIB-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.84
Rot. Bonds6

About 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole

4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole (PubChem CID 141374333) has the molecular formula C27H14N8O3S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole.

Molecular Properties

Compound Name4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole
PubChem CID141374333
Molecular FormulaC27H14N8O3S2
Molecular Weight562.60 g/mol
Exact Mass562.06
IUPAC Name4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole
SMILESc1c[nH]c(-c2nc3cc(-c4ccon4)c(-c4nccs4)c(-c4conn4)c3c(-c3ncco3)c2-c2ccsn2)c1
InChIInChI=1S/C27H14N8O3S2/c1-2-17(28-5-1)25-23(16-4-10-40-34-16)24(26-29-6-9-36-26)21-18(31-25)12-14(15-3-8-37-33-15)20(27-30-7-11-39-27)22(21)19-13-38-35-32-19/h1-13,28H
InChIKeyHVAGECXUMVLHIB-UHFFFAOYSA-N
XLogP6.84
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[6-(1,2-Oxazol-3-yl)-7-(1,3-oxazol-2-yl)-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)quinolin-3-yl]oxadiazole
CID 141007723
3-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-1-(1,3-thiazol-2-yl)-10H-phenothiazin-4-yl]-1,2,5-oxadiazole
CID 141047470
3-[2-(1,2-Benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
CID 141170663
2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141193689
4-[4-(1,2-Oxazol-3-yl)-6-(1,3-oxazol-2-yl)-3-pyridazin-3-yl-7-(thiadiazol-4-yl)-1-(1,3-thiazol-2-yl)indazol-5-yl]oxadiazole
CID 141196717
4-[2-(1H-indazol-3-yl)-5-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]oxadiazole
CID 141196749
2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole
CID 141223338
2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole
CID 141223350
2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-7-thiophen-2-ylquinolin-4-yl]-1,3-oxazole
CID 141223362
2-[5-(1-benzofuran-2-yl)-6-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1-benzothiophen-3-yl]-1,3-oxazole
CID 141270523
4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole
CID 141374335
2-[2-(1,2-oxazol-3-yl)-6-(1H-pyrazol-5-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1,3-oxazole
CID 174810116

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole?
The IUPAC name of 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole (CID 141374333) is 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole.
What is the SMILES notation for 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole?
The canonical SMILES for 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole is c1c[nH]c(-c2nc3cc(-c4ccon4)c(-c4nccs4)c(-c4conn4)c3c(-c3ncco3)c2-c2ccsn2)c1.
What is the InChIKey of 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole?
The InChIKey is HVAGECXUMVLHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N8O3S2/c1-2-17(28-5-1)25-23(16-4-10-40-34-16)24(26-29-6-9-36-26)21-18(31-25)12-14(15-3-8-37-33-15)20(27-30-7-11-39-27)22(21)19-13-38-35-32-19/h1-13,28H.
What are the key properties of 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole?
4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole has a molecular weight of 562.60 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole is sourced from PubChem (CID 141374333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).