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

C23H27N5O2 — CID 53182170

IUPAC(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cc(C)cc(C)c3)CC2)n1
InChIInChI=1S/C23H27N5O2/c1-4-20-25-22(30-26-20)19-7-5-8-24-21(19)27-9-6-10-28(12-11-27)23(29)18-14-16(2)13-17(3)15-18/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyJLYTZBPJQRDSIN-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.66
Rot. Bonds4

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

(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 53182170) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID53182170
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cc(C)cc(C)c3)CC2)n1
InChIInChI=1S/C23H27N5O2/c1-4-20-25-22(30-26-20)19-7-5-8-24-21(19)27-9-6-10-28(12-11-27)23(29)18-14-16(2)13-17(3)15-18/h5,7-8,13-15H,4,6,9-12H2,1-3H3
InChIKeyJLYTZBPJQRDSIN-UHFFFAOYSA-N
XLogP3.66
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 53182151
(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182130
5-[2-[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
CID 53182052
(3-chlorophenyl)-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182187
1-[4-[4-[1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]imidazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 53489749
[4-(dimethylamino)phenyl]-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182198
5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
CID 53182061
3-(4-methylphenyl)-5-(2-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 46265181
[1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53365332
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-propyl-1,2,4-oxadiazole
CID 53182081
1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylethanone
CID 133328444
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 95929891

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 53182170) is (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is CCc1noc(-c2cccnc2N2CCCN(C(=O)c3cc(C)cc(C)c3)CC2)n1.
What is the InChIKey of (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JLYTZBPJQRDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-4-20-25-22(30-26-20)19-7-5-8-24-21(19)27-9-6-10-28(12-11-27)23(29)18-14-16(2)13-17(3)15-18/h5,7-8,13-15H,4,6,9-12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 405.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53182170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).