benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

C22H30N4O4 — CID 55853418

IUPACbenzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCc1noc(C)c1CN1CCN(C(=O)CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O4/c1-17-20(18(2)30-24-17)15-25-11-13-26(14-12-25)21(27)9-6-10-23-22(28)29-16-19-7-4-3-5-8-19/h3-5,7-8H,6,9-16H2,1-2H3,(H,23,28)
InChIKeyJDNDJNZZMXXSNE-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.64
Rot. Bonds8

About benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 55853418) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID55853418
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namebenzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCc1noc(C)c1CN1CCN(C(=O)CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H30N4O4/c1-17-20(18(2)30-24-17)15-25-11-13-26(14-12-25)21(27)9-6-10-23-22(28)29-16-19-7-4-3-5-8-19/h3-5,7-8H,6,9-16H2,1-2H3,(H,23,28)
InChIKeyJDNDJNZZMXXSNE-UHFFFAOYSA-N
XLogP2.64
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55821651
7-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]heptan-1-one
CID 119857150
5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60508436
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 154738961
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-ethoxypropan-1-one
CID 136523311
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 55853418) is benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is Cc1noc(C)c1CN1CCN(C(=O)CCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is JDNDJNZZMXXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-17-20(18(2)30-24-17)15-25-11-13-26(14-12-25)21(27)9-6-10-23-22(28)29-16-19-7-4-3-5-8-19/h3-5,7-8H,6,9-16H2,1-2H3,(H,23,28).
What are the key properties of benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55853418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).