4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one

C21H28N4O4 — CID 166219065

IUPAC4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1=O
InChIInChI=1S/C21H28N4O4/c1-28-14-13-23-9-4-10-25(15-19(23)26)20(27)16-7-11-24(12-8-16)21-22-17-5-2-3-6-18(17)29-21/h2-3,5-6,16H,4,7-15H2,1H3
InChIKeyUQDLTAWGIOBFFC-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.75
Rot. Bonds5

About 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one

4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one (PubChem CID 166219065) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
PubChem CID166219065
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
SMILESCOCCN1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1=O
InChIInChI=1S/C21H28N4O4/c1-28-14-13-23-9-4-10-25(15-19(23)26)20(27)16-7-11-24(12-8-16)21-22-17-5-2-3-6-18(17)29-21/h2-3,5-6,16H,4,7-15H2,1H3
InChIKeyUQDLTAWGIOBFFC-UHFFFAOYSA-N
XLogP1.75
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 60562732
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124689347
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
1-(1,3-benzoxazol-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 32605823
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one (CID 166219065) is 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one is COCCN1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1=O.
What is the InChIKey of 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
The InChIKey is UQDLTAWGIOBFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-14-13-23-9-4-10-25(15-19(23)26)20(27)16-7-11-24(12-8-16)21-22-17-5-2-3-6-18(17)29-21/h2-3,5-6,16H,4,7-15H2,1H3.
What are the key properties of 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one?
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one has a molecular weight of 400.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 166219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).