N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C16H16ClFN4O2 — CID 2804934

IUPACN-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1CCCC1
InChIInChI=1S/C16H16ClFN4O2/c1-9-12(15(23)20-16(19)22-7-2-3-8-22)14(21-24-9)13-10(17)5-4-6-11(13)18/h4-6H,2-3,7-8H2,1H3,(H2,19,20,23)
InChIKeyBUCKZXUJLAZLPC-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.99
Rot. Bonds2

About N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2804934) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2804934
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC NameN-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1CCCC1
InChIInChI=1S/C16H16ClFN4O2/c1-9-12(15(23)20-16(19)22-7-2-3-8-22)14(21-24-9)13-10(17)5-4-6-11(13)18/h4-6H,2-3,7-8H2,1H3,(H2,19,20,23)
InChIKeyBUCKZXUJLAZLPC-UHFFFAOYSA-N
XLogP2.99
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2804934) is N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1CCCC1.
What is the InChIKey of N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is BUCKZXUJLAZLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-9-12(15(23)20-16(19)22-7-2-3-8-22)14(21-24-9)13-10(17)5-4-6-11(13)18/h4-6H,2-3,7-8H2,1H3,(H2,19,20,23).
What are the key properties of N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 350.78 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(pyrrolidin-1-yl)methylidene]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2804934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).