5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

C22H16N4OS — CID 22425265

IUPAC5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4cccnc4)no3)c2-n2cccc2)c1
InChIInChI=1S/C22H16N4OS/c1-15-6-4-7-16(12-15)18-14-28-20(19(18)26-10-2-3-11-26)22-24-21(25-27-22)17-8-5-9-23-13-17/h2-14H,1H3
InChIKeyWNKPAOMSWCDVHE-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.63
Rot. Bonds4

About 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 22425265) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID22425265
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCc1cccc(-c2csc(-c3nc(-c4cccnc4)no3)c2-n2cccc2)c1
InChIInChI=1S/C22H16N4OS/c1-15-6-4-7-16(12-15)18-14-28-20(19(18)26-10-2-3-11-26)22-24-21(25-27-22)17-8-5-9-23-13-17/h2-14H,1H3
InChIKeyWNKPAOMSWCDVHE-UHFFFAOYSA-N
XLogP5.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 22425265) is 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is Cc1cccc(-c2csc(-c3nc(-c4cccnc4)no3)c2-n2cccc2)c1.
What is the InChIKey of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is WNKPAOMSWCDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-15-6-4-7-16(12-15)18-14-28-20(19(18)26-10-2-3-11-26)22-24-21(25-27-22)17-8-5-9-23-13-17/h2-14H,1H3.
What are the key properties of 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 384.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenyl)-3-pyrrol-1-ylthiophen-2-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 22425265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).