5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole

C23H29N5O — CID 53182052

IUPAC5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C23H29N5O/c1-4-21-25-23(29-26-21)20-7-5-10-24-22(20)28-12-6-11-27(13-14-28)16-19-15-17(2)8-9-18(19)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3
InChIKeyJKCMTIUSWPCITN-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.02
Rot. Bonds5

About 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole

5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 53182052) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
PubChem CID53182052
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3cc(C)ccc3C)CC2)n1
InChIInChI=1S/C23H29N5O/c1-4-21-25-23(29-26-21)20-7-5-10-24-22(20)28-12-6-11-27(13-14-28)16-19-15-17(2)8-9-18(19)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3
InChIKeyJKCMTIUSWPCITN-UHFFFAOYSA-N
XLogP4.02
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
CID 53182081
5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
CID 53182061
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 53182065
(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182170
3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 53182097
5-[2-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
CID 53182085
5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 53182104
[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 53182151
3-(4-methylphenyl)-5-(2-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 46265181
8-[4-[[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]quinoline
CID 129042869
5-[2-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
CID 133321434
3-methyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 71924549

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole (CID 53182052) is 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole is CCc1noc(-c2cccnc2N2CCCN(Cc3cc(C)ccc3C)CC2)n1.
What is the InChIKey of 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is JKCMTIUSWPCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-4-21-25-23(29-26-21)20-7-5-10-24-22(20)28-12-6-11-27(13-14-28)16-19-15-17(2)8-9-18(19)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3.
What are the key properties of 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 391.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 53182052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).