tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate

C17H18ClN5O4S — CID 69113073

IUPACtert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24)
InChIKeyVTUZOYXBVWDZPW-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate

tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate (PubChem CID 69113073) has the molecular formula C17H18ClN5O4S and a molecular weight of 423.88 g/mol. Its IUPAC name is tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
PubChem CID69113073
Molecular FormulaC17H18ClN5O4S
Molecular Weight423.88 g/mol
Exact Mass423.08
IUPAC Nametert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24)
InChIKeyVTUZOYXBVWDZPW-UHFFFAOYSA-N
XLogP2.86
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497
2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
CID 68561813
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[piperidin-4-yl(propan-2-yl)carbamoyl]imidazol-2-yl] ethyl carbonate
CID 69112486
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
CID 10370978
2-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carbonyl]oxyacetic acid
CID 67012662
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-2-pyridin-3-ylimidazole-4-carboxamide
CID 10097872
2-hydroxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
CID 67012776
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
CID 91323145
N-(4-tert-butylphenyl)-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,3-dihydroindole-2-carboxamide
CID 67563074
[3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfonylimidazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 69112254
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-c]pyridine-2-carboxamide;hydrochloride
CID 86595864
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
CID 22939850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate (CID 69113073) is tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate is CC(C)(C)OC(=O)c1cnc(C(=O)NN)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
The InChIKey is VTUZOYXBVWDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O4S/c1-17(2,3)26-16(25)10-7-20-14(15(24)21-19)23(10)8-9-6-11(27-22-9)12-4-5-13(18)28-12/h4-7H,8,19H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate?
tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate is sourced from PubChem (CID 69113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).