tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate

C22H29ClN4O4 — CID 55867832

IUPACtert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIInChI=1S/C22H29ClN4O4/c1-22(2,3)30-21(29)27-12-10-26(11-13-27)9-5-8-24-20(28)18-15-19(31-25-18)16-6-4-7-17(23)14-16/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,24,28)
InChIKeyIKWDJKUWJVEWQN-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 55867832) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
PubChem CID55867832
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Nametert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccc(Cl)c3)on2)CC1
InChIInChI=1S/C22H29ClN4O4/c1-22(2,3)30-21(29)27-12-10-26(11-13-27)9-5-8-24-20(28)18-15-19(31-25-18)16-6-4-7-17(23)14-16/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,24,28)
InChIKeyIKWDJKUWJVEWQN-UHFFFAOYSA-N
XLogP3.67
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.67
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-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
5-(3-chlorophenyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
CID 78862555
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182
N-(2-amino-2-methylpropyl)-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 119630177
5-(3-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
CID 17252860
methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
CID 135334809
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate (CID 55867832) is tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2cc(-c3cccc(Cl)c3)on2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is IKWDJKUWJVEWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-22(2,3)30-21(29)27-12-10-26(11-13-27)9-5-8-24-20(28)18-15-19(31-25-18)16-6-4-7-17(23)14-16/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 3.67, 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-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55867832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).