2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C27H26N6O3 — CID 95181867

IUPAC2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H](C)CCc5ccccc5)nc34)n2)cc1
InChIInChI=1S/C27H26N6O3/c1-18-10-14-21(15-11-18)24-29-26(36-31-24)22-9-6-16-32-25(22)30-33(27(32)35)17-23(34)28-19(2)12-13-20-7-4-3-5-8-20/h3-11,14-16,19H,12-13,17H2,1-2H3,(H,28,34)/t19-/m1/s1
InChIKeyJWXCYHVDHLHGMC-LJQANCHMSA-N
MW482.54 g/mol
LogP3.66
Rot. Bonds8

About 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 95181867) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID95181867
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H](C)CCc5ccccc5)nc34)n2)cc1
InChIInChI=1S/C27H26N6O3/c1-18-10-14-21(15-11-18)24-29-26(36-31-24)22-9-6-16-32-25(22)30-33(27(32)35)17-23(34)28-19(2)12-13-20-7-4-3-5-8-20/h3-11,14-16,19H,12-13,17H2,1-2H3,(H,28,34)/t19-/m1/s1
InChIKeyJWXCYHVDHLHGMC-LJQANCHMSA-N
XLogP3.66
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 95181867) is 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H](C)CCc5ccccc5)nc34)n2)cc1.
What is the InChIKey of 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is JWXCYHVDHLHGMC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-18-10-14-21(15-11-18)24-29-26(36-31-24)22-9-6-16-32-25(22)30-33(27(32)35)17-23(34)28-19(2)12-13-20-7-4-3-5-8-20/h3-11,14-16,19H,12-13,17H2,1-2H3,(H,28,34)/t19-/m1/s1.
What are the key properties of 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).