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

C22H34N6O5 — CID 3699882

IUPACethyl 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
SMILESCCOC(=O)CCCCCNC(=O)N1CCCN(Cc2noc(-c3c(C)noc3C)n2)CC1
InChIInChI=1S/C22H34N6O5/c1-4-31-19(29)9-6-5-7-10-23-22(30)28-12-8-11-27(13-14-28)15-18-24-21(33-26-18)20-16(2)25-32-17(20)3/h4-15H2,1-3H3,(H,23,30)
InChIKeyRQMORLAKVJBKSY-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.68
Rot. Bonds10

About 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

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 (PubChem CID 3699882) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3699882
Molecular FormulaC22H34N6O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCCCNC(=O)N1CCCN(Cc2noc(-c3c(C)noc3C)n2)CC1
InChIInChI=1S/C22H34N6O5/c1-4-31-19(29)9-6-5-7-10-23-22(30)28-12-8-11-27(13-14-28)15-18-24-21(33-26-18)20-16(2)25-32-17(20)3/h4-15H2,1-3H3,(H,23,30)
InChIKeyRQMORLAKVJBKSY-UHFFFAOYSA-N
XLogP2.68
TPSA126.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
CID 42692153
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
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]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
[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-quinoxalin-2-ylsulfanylethanone
CID 3804350
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
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
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 6-(azepane-1-carbonylamino)hexanoate
CID 113224252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCCCNC(=O)N1CCCN(Cc2noc(-c3c(C)noc3C)n2)CC1.
What is the InChIKey of 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?
The InChIKey is RQMORLAKVJBKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-4-31-19(29)9-6-5-7-10-23-22(30)28-12-8-11-27(13-14-28)15-18-24-21(33-26-18)20-16(2)25-32-17(20)3/h4-15H2,1-3H3,(H,23,30).
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3699882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).