2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide

C16H16ClN5O2 — CID 78155214

IUPAC2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(NC(=O)C(C#N)=NNc2cccc(Cl)c2)no1
InChIInChI=1S/C16H16ClN5O2/c1-16(2,3)13-8-14(22-24-13)19-15(23)12(9-18)21-20-11-6-4-5-10(17)7-11/h4-8,20H,1-3H3,(H,19,22,23)
InChIKeyFHWKWIFGFSRZFA-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.56
Rot. Bonds4

About 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide

2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 78155214) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID78155214
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(NC(=O)C(C#N)=NNc2cccc(Cl)c2)no1
InChIInChI=1S/C16H16ClN5O2/c1-16(2,3)13-8-14(22-24-13)19-15(23)12(9-18)21-20-11-6-4-5-10(17)7-11/h4-8,20H,1-3H3,(H,19,22,23)
InChIKeyFHWKWIFGFSRZFA-UHFFFAOYSA-N
XLogP3.56
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 78155274
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
N-(3-chloroanilino)-2-(furan-2-yl)-2-oxoethanimidoyl cyanide
CID 2804250
N-(3-chlorophenyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 47204376
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
N-(5-tert-butyl-1,2-oxazol-3-yl)-2,4-dichlorobenzamide
CID 17173901
3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 108812205
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 171377360
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]-6-chloropyridine-2-carboxamide
CID 59420530

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide (CID 78155214) is 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide is CC(C)(C)c1cc(NC(=O)C(C#N)=NNc2cccc(Cl)c2)no1.
What is the InChIKey of 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is FHWKWIFGFSRZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-16(2,3)13-8-14(22-24-13)19-15(23)12(9-18)21-20-11-6-4-5-10(17)7-11/h4-8,20H,1-3H3,(H,19,22,23).
What are the key properties of 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 345.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 78155214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).