tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C16H28IN5O3 — CID 111078932

IUPACtert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)oc1C.I
InChIInChI=1S/C16H27N5O3.HI/c1-11-12(2)23-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)24-16(3,4)5;/h6-10H2,1-5H3,(H2,17,18);1H
InChIKeyPUXKUPDKEZBHOS-UHFFFAOYSA-N
MW465.34 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111078932) has the molecular formula C16H28IN5O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111078932
Molecular FormulaC16H28IN5O3
Molecular Weight465.34 g/mol
Exact Mass465.12
IUPAC Nametert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)oc1C.I
InChIInChI=1S/C16H27N5O3.HI/c1-11-12(2)23-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)24-16(3,4)5;/h6-10H2,1-5H3,(H2,17,18);1H
InChIKeyPUXKUPDKEZBHOS-UHFFFAOYSA-N
XLogP2.28
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111817389
tert-butyl 4-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109429892
tert-butyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111085186
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111078920
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111813625
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111078932) is tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is Cc1nc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)oc1C.I.
What is the InChIKey of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is PUXKUPDKEZBHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3.HI/c1-11-12(2)23-13(19-11)10-18-14(17)20-6-8-21(9-7-20)15(22)24-16(3,4)5;/h6-10H2,1-5H3,(H2,17,18);1H.
What are the key properties of tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 465.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111078932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).