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

C21H23N5O3 — CID 53182130

IUPAC(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3ncccc3-c3nc(C)no3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-15-23-20(29-24-15)18-5-3-10-22-19(18)25-11-4-12-26(14-13-25)21(27)16-6-8-17(28-2)9-7-16/h3,5-10H,4,11-14H2,1-2H3
InChIKeyKCAKYOGRVDUUMC-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.80
Rot. Bonds4

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

(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 53182130) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID53182130
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3ncccc3-c3nc(C)no3)CC2)cc1
InChIInChI=1S/C21H23N5O3/c1-15-23-20(29-24-15)18-5-3-10-22-19(18)25-11-4-12-26(14-13-25)21(27)16-6-8-17(28-2)9-7-16/h3,5-10H,4,11-14H2,1-2H3
InChIKeyKCAKYOGRVDUUMC-UHFFFAOYSA-N
XLogP2.80
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(dimethylamino)phenyl]-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182198
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 95929891
(3,5-dimethylphenyl)-[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182170
[1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 75374153
1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylethanone
CID 133328444
(4-ethoxyphenyl)-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 53134029
(3-chlorophenyl)-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182187
[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 57050933
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
(2R)-1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
CID 133486181

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 53182130) is (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(c3ncccc3-c3nc(C)no3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KCAKYOGRVDUUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-23-20(29-24-15)18-5-3-10-22-19(18)25-11-4-12-26(14-13-25)21(27)16-6-8-17(28-2)9-7-16/h3,5-10H,4,11-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53182130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).