2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid

C16H14ClN3O3 — CID 87387439

IUPAC2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Nc2nc3ccccc3o2)c(Cl)n1
InChIInChI=1S/C16H14ClN3O3/c1-2-9(15(21)22)10-7-8-12(14(17)18-10)20-16-19-11-5-3-4-6-13(11)23-16/h3-9H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyWXNYARWOEPDHFK-UHFFFAOYSA-N
MW331.76 g/mol
LogP4.20
Rot. Bonds5

About 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid

2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid (PubChem CID 87387439) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid
PubChem CID87387439
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(Nc2nc3ccccc3o2)c(Cl)n1
InChIInChI=1S/C16H14ClN3O3/c1-2-9(15(21)22)10-7-8-12(14(17)18-10)20-16-19-11-5-3-4-6-13(11)23-16/h3-9H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyWXNYARWOEPDHFK-UHFFFAOYSA-N
XLogP4.20
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
N-(2-chloro-4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 174464470
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
3-[3-(1,3-benzoxazol-2-ylamino)-4-(2,2-dimethylpropylamino)phenyl]-4-methylpentanoic acid
CID 130297692
2-(1,3-benzoxazol-2-ylamino)-2-phenylacetic acid
CID 62111311
N-(3,5-dichlorophenyl)-1,3-benzoxazol-2-amine
CID 53419153
N-(3-methylpentan-2-yl)-1,3-benzoxazol-2-amine
CID 61397667
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470
ethane;N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 90886573

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid?
The IUPAC name of 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid (CID 87387439) is 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid?
The canonical SMILES for 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid is CCC(C(=O)O)c1ccc(Nc2nc3ccccc3o2)c(Cl)n1.
What is the InChIKey of 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid?
The InChIKey is WXNYARWOEPDHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-9(15(21)22)10-7-8-12(14(17)18-10)20-16-19-11-5-3-4-6-13(11)23-16/h3-9H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid?
2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid has a molecular weight of 331.76 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-2-ylamino)-6-chloro-2-pyridinyl]butanoic acid is sourced from PubChem (CID 87387439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).