[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate

C16H14ClN3O3 — CID 174452571

IUPAC[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(N)c(-c2nc3ccccc3o2)c(Cl)n1
InChIInChI=1S/C16H14ClN3O3/c1-2-5-13(21)23-12-8-9(18)14(15(17)20-12)16-19-10-6-3-4-7-11(10)22-16/h3-4,6-8H,2,5H2,1H3,(H2,18,20)
InChIKeyVWBMTSRZRXIVLJ-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.83
Rot. Bonds4

About [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate

[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate (PubChem CID 174452571) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate.

Molecular Properties

Compound Name[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate
PubChem CID174452571
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate
SMILESCCCC(=O)Oc1cc(N)c(-c2nc3ccccc3o2)c(Cl)n1
InChIInChI=1S/C16H14ClN3O3/c1-2-5-13(21)23-12-8-9(18)14(15(17)20-12)16-19-10-6-3-4-7-11(10)22-16/h3-4,6-8H,2,5H2,1H3,(H2,18,20)
InChIKeyVWBMTSRZRXIVLJ-UHFFFAOYSA-N
XLogP3.83
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-amino-6-chloro-5-(1-methylindole-3-carbonyl)-2-pyridinyl] butanoate
CID 174451638
[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
CID 132569968
(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
CID 132569964
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
5-(1,3-benzoxazol-2-yl)-2-butylaniline
CID 159857474
1,3-benzoxazol-2-yl propanoate
CID 57266328
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
CID 156623555
N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
CID 102373392
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11755280

Frequently Asked Questions

What is the IUPAC name of [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate?
The IUPAC name of [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate (CID 174452571) is [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate.
What is the SMILES notation for [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate?
The canonical SMILES for [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate is CCCC(=O)Oc1cc(N)c(-c2nc3ccccc3o2)c(Cl)n1.
What is the InChIKey of [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate?
The InChIKey is VWBMTSRZRXIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-5-13(21)23-12-8-9(18)14(15(17)20-12)16-19-10-6-3-4-7-11(10)22-16/h3-4,6-8H,2,5H2,1H3,(H2,18,20).
What are the key properties of [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate?
[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate has a molecular weight of 331.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate is sourced from PubChem (CID 174452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).