3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole

C17H17N5O2 — CID 167832108

IUPAC3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)ncn1
InChIInChI=1S/C17H17N5O2/c1-23-15-9-14(19-10-20-15)16-21-17(24-22-16)13-3-2-11-4-6-18-7-5-12(11)8-13/h2-3,8-10,18H,4-7H2,1H3
InChIKeyACCSTWHDMCNPQS-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.89
Rot. Bonds3

About 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole

3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole (PubChem CID 167832108) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
PubChem CID167832108
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)ncn1
InChIInChI=1S/C17H17N5O2/c1-23-15-9-14(19-10-20-15)16-21-17(24-22-16)13-3-2-11-4-6-18-7-5-12(11)8-13/h2-3,8-10,18H,4-7H2,1H3
InChIKeyACCSTWHDMCNPQS-UHFFFAOYSA-N
XLogP1.89
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904552
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 102949476
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 102949662
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 102949575
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 102949607
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 102949561
3-(6-methoxypyrimidin-4-yl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 102949557
3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
CID 155954349
5-chloro-2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 102949514
(1R)-1-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102949609
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 106527814

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole (CID 167832108) is 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole is COc1cc(-c2noc(-c3ccc4c(c3)CCNCC4)n2)ncn1.
What is the InChIKey of 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole?
The InChIKey is ACCSTWHDMCNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-23-15-9-14(19-10-20-15)16-21-17(24-22-16)13-3-2-11-4-6-18-7-5-12(11)8-13/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole?
3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole has a molecular weight of 323.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167832108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).