[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid

C21H28N6O4 — CID 154920161

IUPAC[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid
SMILESCCC1=NOC(CN2CCCN(C(=O)c3ccc(-n4cnnc4)cc3)CC2)C1.O=CO
InChIInChI=1S/C20H26N6O2.CH2O2/c1-2-17-12-19(28-23-17)13-24-8-3-9-25(11-10-24)20(27)16-4-6-18(7-5-16)26-14-21-22-15-26;2-1-3/h4-7,14-15,19H,2-3,8-13H2,1H3;1H,(H,2,3)
InChIKeyWPXJIYQKYKCQEG-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.67
Rot. Bonds5

About [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid

[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid (PubChem CID 154920161) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid.

Molecular Properties

Compound Name[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid
PubChem CID154920161
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid
SMILESCCC1=NOC(CN2CCCN(C(=O)c3ccc(-n4cnnc4)cc3)CC2)C1.O=CO
InChIInChI=1S/C20H26N6O2.CH2O2/c1-2-17-12-19(28-23-17)13-24-8-3-9-25(11-10-24)20(27)16-4-6-18(7-5-16)26-14-21-22-15-26;2-1-3/h4-7,14-15,19H,2-3,8-13H2,1H3;1H,(H,2,3)
InChIKeyWPXJIYQKYKCQEG-UHFFFAOYSA-N
XLogP1.67
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid with MolForge

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Launch Full Analysis

Related Compounds

(2-ethoxy-3-pyridinyl)-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704709
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 137343187
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
(5S)-3-ethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 125168066
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 124852882
(4-ethylthiadiazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94083096
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154920153
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95282730

Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid?
The IUPAC name of [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid (CID 154920161) is [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid.
What is the SMILES notation for [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid?
The canonical SMILES for [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid is CCC1=NOC(CN2CCCN(C(=O)c3ccc(-n4cnnc4)cc3)CC2)C1.O=CO.
What is the InChIKey of [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid?
The InChIKey is WPXJIYQKYKCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.CH2O2/c1-2-17-12-19(28-23-17)13-24-8-3-9-25(11-10-24)20(27)16-4-6-18(7-5-16)26-14-21-22-15-26;2-1-3/h4-7,14-15,19H,2-3,8-13H2,1H3;1H,(H,2,3).
What are the key properties of [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid?
[4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid has a molecular weight of 428.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone;formic acid is sourced from PubChem (CID 154920161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).