[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone

C20H34N4O3 — CID 134701430

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
SMILESCOCCN1CCC(C(=O)N2CCCN(Cc3c(C)noc3C)CC2)CC1
InChIInChI=1S/C20H34N4O3/c1-16-19(17(2)27-21-16)15-23-7-4-8-24(12-11-23)20(25)18-5-9-22(10-6-18)13-14-26-3/h18H,4-15H2,1-3H3
InChIKeyVFIQZSAMJGRXEC-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.68
Rot. Bonds6

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone (PubChem CID 134701430) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
PubChem CID134701430
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
SMILESCOCCN1CCC(C(=O)N2CCCN(Cc3c(C)noc3C)CC2)CC1
InChIInChI=1S/C20H34N4O3/c1-16-19(17(2)27-21-16)15-23-7-4-8-24(12-11-23)20(25)18-5-9-22(10-6-18)13-14-26-3/h18H,4-15H2,1-3H3
InChIKeyVFIQZSAMJGRXEC-UHFFFAOYSA-N
XLogP1.68
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 146064499
1-[(3R)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 94124960
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
(1-butylsulfonylpiperidin-4-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55853034
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 125146013
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride
CID 120644122
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119857152
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
cyclopropyl-[(2R)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95354750
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone (CID 134701430) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone is COCCN1CCC(C(=O)N2CCCN(Cc3c(C)noc3C)CC2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone?
The InChIKey is VFIQZSAMJGRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-16-19(17(2)27-21-16)15-23-7-4-8-24(12-11-23)20(25)18-5-9-22(10-6-18)13-14-26-3/h18H,4-15H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 134701430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).