tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate

C22H30N4O4 — CID 55718896

IUPACtert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCc1noc(C)c1CN1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H30N4O4/c1-15-19(16(2)30-24-15)14-25-10-12-26(13-11-25)20(27)17-6-8-18(9-7-17)23-21(28)29-22(3,4)5/h6-9H,10-14H2,1-5H3,(H,23,28)
InChIKeyXDJSAYNWQWZNTI-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 55718896) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
PubChem CID55718896
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCc1noc(C)c1CN1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H30N4O4/c1-15-19(16(2)30-24-15)14-25-10-12-26(13-11-25)20(27)17-6-8-18(9-7-17)23-21(28)29-22(3,4)5/h6-9H,10-14H2,1-5H3,(H,23,28)
InChIKeyXDJSAYNWQWZNTI-UHFFFAOYSA-N
XLogP3.60
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9472319
N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46427382
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55644401
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 31332475
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 60508579
N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55718950
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-quinolin-6-ylmethanone
CID 75527434
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 30874435
[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566022
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate (CID 55718896) is tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate is Cc1noc(C)c1CN1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is XDJSAYNWQWZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15-19(16(2)30-24-15)14-25-10-12-26(13-11-25)20(27)17-6-8-18(9-7-17)23-21(28)29-22(3,4)5/h6-9H,10-14H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 55718896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).