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

C21H24N6O5 — CID 23940691

IUPACmethyl 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
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)nc1
InChIInChI=1S/C21H24N6O5/c1-13-18(14(2)31-24-13)19-23-17(25-32-19)12-26-7-4-8-27(10-9-26)20(28)16-6-5-15(11-22-16)21(29)30-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyZTNPQDKAADLZSE-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.87
Rot. Bonds5

About 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

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 (PubChem CID 23940691) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID23940691
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)nc1
InChIInChI=1S/C21H24N6O5/c1-13-18(14(2)31-24-13)19-23-17(25-32-19)12-26-7-4-8-27(10-9-26)20(28)16-6-5-15(11-22-16)21(29)30-3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyZTNPQDKAADLZSE-UHFFFAOYSA-N
XLogP1.87
TPSA127.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
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
[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
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
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
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
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
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
methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3801354
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C(=O)N2CCCN(Cc3noc(-c4c(C)noc4C)n3)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is ZTNPQDKAADLZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-13-18(14(2)31-24-13)19-23-17(25-32-19)12-26-7-4-8-27(10-9-26)20(28)16-6-5-15(11-22-16)21(29)30-3/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 440.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23940691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).