tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate

C22H30N4O4 — CID 55912296

IUPACtert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)10-4-9-24-20(27)18-7-5-17(6-8-18)19-15-23-16-29-19/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,27)
InChIKeySKBKHZZQJHRXDT-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 55912296) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID55912296
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)10-4-9-24-20(27)18-7-5-17(6-8-18)19-15-23-16-29-19/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,27)
InChIKeySKBKHZZQJHRXDT-UHFFFAOYSA-N
XLogP3.01
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55867174
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
CID 55990649
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 60518312
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate (CID 55912296) is tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(-c3cnco3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is SKBKHZZQJHRXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-11-25(12-14-26)10-4-9-24-20(27)18-7-5-17(6-8-18)19-15-23-16-29-19/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55912296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).