N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide

C22H16ClFN4O3 — CID 162746807

IUPACN-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide
SMILESCC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccn1
InChIInChI=1S/C22H16ClFN4O3/c1-13(29)28(16-5-6-18-19(11-16)31-12-26-18)20-10-15(7-8-25-20)27-21(30)9-14-3-2-4-17(24)22(14)23/h2-8,10-12H,9H2,1H3,(H,25,27,30)
InChIKeyHNSUJQJYBMBJCE-UHFFFAOYSA-N
MW438.85 g/mol
LogP4.88
Rot. Bonds5

About N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide

N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide (PubChem CID 162746807) has the molecular formula C22H16ClFN4O3 and a molecular weight of 438.85 g/mol. Its IUPAC name is N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide
PubChem CID162746807
Molecular FormulaC22H16ClFN4O3
Molecular Weight438.85 g/mol
Exact Mass438.09
IUPAC NameN-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide
SMILESCC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccn1
InChIInChI=1S/C22H16ClFN4O3/c1-13(29)28(16-5-6-18-19(11-16)31-12-26-18)20-10-15(7-8-25-20)27-21(30)9-14-3-2-4-17(24)22(14)23/h2-8,10-12H,9H2,1H3,(H,25,27,30)
InChIKeyHNSUJQJYBMBJCE-UHFFFAOYSA-N
XLogP4.88
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide (CID 162746807) is N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide is CC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccn1.
What is the InChIKey of N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide?
The InChIKey is HNSUJQJYBMBJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O3/c1-13(29)28(16-5-6-18-19(11-16)31-12-26-18)20-10-15(7-8-25-20)27-21(30)9-14-3-2-4-17(24)22(14)23/h2-8,10-12H,9H2,1H3,(H,25,27,30).
What are the key properties of N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide?
N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide has a molecular weight of 438.85 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(1,3-benzoxazol-6-yl)amino]-4-pyridinyl]-2-(2-chloro-3-fluorophenyl)acetamide is sourced from PubChem (CID 162746807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).