5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C20H29N7O2 — CID 23908180

IUPAC5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)c(C)[nH]1
InChIInChI=1S/C20H29N7O2/c1-5-17-21-13(2)16(22-17)11-26-7-6-8-27(10-9-26)12-18-23-20(29-25-18)19-14(3)24-28-15(19)4/h5-12H2,1-4H3,(H,21,22)
InChIKeyTZFOUVNHOQUZRF-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.64
Rot. Bonds6

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 23908180) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID23908180
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)c(C)[nH]1
InChIInChI=1S/C20H29N7O2/c1-5-17-21-13(2)16(22-17)11-26-7-6-8-27(10-9-26)12-18-23-20(29-25-18)19-14(3)24-28-15(19)4/h5-12H2,1-4H3,(H,21,22)
InChIKeyTZFOUVNHOQUZRF-UHFFFAOYSA-N
XLogP2.64
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 3824056
(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate
CID 23798761
[5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3759006
ethyl 6-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate
CID 3699882
[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134697790
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone
CID 74224146
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
methyl 6-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 23940691
(2-chloro-3,4-dimethoxyphenyl)-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 3292870
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 3804350
N-(2,6-diethylphenyl)-2-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 3454029
3-(piperazin-1-ylmethyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 65152492

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 23908180) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is CCc1nc(CN2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)c(C)[nH]1.
What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is TZFOUVNHOQUZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-5-17-21-13(2)16(22-17)11-26-7-6-8-27(10-9-26)12-18-23-20(29-25-18)19-14(3)24-28-15(19)4/h5-12H2,1-4H3,(H,21,22).
What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 399.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 23908180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).