5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole

C18H22N6O2 — CID 136531289

IUPAC5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1nc(-c2cc(N3CCN(C)CC3)ccn2)no1
InChIInChI=1S/C18H22N6O2/c1-12-15(13(2)25-21-12)11-17-20-18(22-26-17)16-10-14(4-5-19-16)24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRQGKPGPLBMZBPO-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds4

About 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 136531289) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID136531289
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1nc(-c2cc(N3CCN(C)CC3)ccn2)no1
InChIInChI=1S/C18H22N6O2/c1-12-15(13(2)25-21-12)11-17-20-18(22-26-17)16-10-14(4-5-19-16)24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRQGKPGPLBMZBPO-UHFFFAOYSA-N
XLogP2.08
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole (CID 136531289) is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole is Cc1noc(C)c1Cc1nc(-c2cc(N3CCN(C)CC3)ccn2)no1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is RQGKPGPLBMZBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-15(13(2)25-21-12)11-17-20-18(22-26-17)16-10-14(4-5-19-16)24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole?
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 354.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136531289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).