2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid

C23H28N2O3S — CID 69381787

IUPAC2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCCCCc1nc2ccccc2o1
InChIInChI=1S/C23H28N2O3S/c26-23(27)18-10-3-6-13-21(18)29-17-9-8-16-24-15-7-1-2-14-22-25-19-11-4-5-12-20(19)28-22/h3-6,10-13,24H,1-2,7-9,14-17H2,(H,26,27)
InChIKeyHWPHKJZLUPLONQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.40
Rot. Bonds13

About 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid

2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid (PubChem CID 69381787) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
PubChem CID69381787
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCCCCc1nc2ccccc2o1
InChIInChI=1S/C23H28N2O3S/c26-23(27)18-10-3-6-13-21(18)29-17-9-8-16-24-15-7-1-2-14-22-25-19-11-4-5-12-20(19)28-22/h3-6,10-13,24H,1-2,7-9,14-17H2,(H,26,27)
InChIKeyHWPHKJZLUPLONQ-UHFFFAOYSA-N
XLogP5.40
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
CID 71156725
2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid
CID 69385196
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
2-pentyl-1,3-benzoxazole
CID 23425
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid?
The IUPAC name of 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid (CID 69381787) is 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid?
The canonical SMILES for 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCCNCCCCCc1nc2ccccc2o1.
What is the InChIKey of 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid?
The InChIKey is HWPHKJZLUPLONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23(27)18-10-3-6-13-21(18)29-17-9-8-16-24-15-7-1-2-14-22-25-19-11-4-5-12-20(19)28-22/h3-6,10-13,24H,1-2,7-9,14-17H2,(H,26,27).
What are the key properties of 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid?
2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid has a molecular weight of 412.56 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid is sourced from PubChem (CID 69381787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).