N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

C16H8ClF2N3O4 — CID 58486854

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccno1
InChIInChI=1S/C16H8ClF2N3O4/c17-10-6-13-12(24-16(18,19)25-13)5-9(10)8-1-2-14(20-7-8)22-15(23)11-3-4-21-26-11/h1-7H,(H,20,22,23)
InChIKeyXWZOTNPOUPJRQC-UHFFFAOYSA-N
MW379.71 g/mol
LogP3.96
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (PubChem CID 58486854) has the molecular formula C16H8ClF2N3O4 and a molecular weight of 379.71 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
PubChem CID58486854
Molecular FormulaC16H8ClF2N3O4
Molecular Weight379.71 g/mol
Exact Mass379.02
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccno1
InChIInChI=1S/C16H8ClF2N3O4/c17-10-6-13-12(24-16(18,19)25-13)5-9(10)8-1-2-14(20-7-8)22-15(23)11-3-4-21-26-11/h1-7H,(H,20,22,23)
InChIKeyXWZOTNPOUPJRQC-UHFFFAOYSA-N
XLogP3.96
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide (CID 58486854) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccno1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
The InChIKey is XWZOTNPOUPJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF2N3O4/c17-10-6-13-12(24-16(18,19)25-13)5-9(10)8-1-2-14(20-7-8)22-15(23)11-3-4-21-26-11/h1-7H,(H,20,22,23).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide has a molecular weight of 379.71 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58486854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).