N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide

C25H24FN3O2S — CID 58727164

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide
SMILESCCCOc1ccc(F)cc1-c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C25H24FN3O2S/c1-2-15-31-22-12-11-19(26)16-21(22)17-7-9-18(10-8-17)25(30)28-14-13-27-24-20-5-3-4-6-23(20)32-29-24/h3-12,16H,2,13-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyLPQUDSPNHMBXFZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.73
Rot. Bonds9

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide (PubChem CID 58727164) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide
PubChem CID58727164
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide
SMILESCCCOc1ccc(F)cc1-c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C25H24FN3O2S/c1-2-15-31-22-12-11-19(26)16-21(22)17-7-9-18(10-8-17)25(30)28-14-13-27-24-20-5-3-4-6-23(20)32-29-24/h3-12,16H,2,13-15H2,1H3,(H,27,29)(H,28,30)
InChIKeyLPQUDSPNHMBXFZ-UHFFFAOYSA-N
XLogP5.73
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.73
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide (CID 58727164) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide is CCCOc1ccc(F)cc1-c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide?
The InChIKey is LPQUDSPNHMBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-2-15-31-22-12-11-19(26)16-21(22)17-7-9-18(10-8-17)25(30)28-14-13-27-24-20-5-3-4-6-23(20)32-29-24/h3-12,16H,2,13-15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide has a molecular weight of 449.55 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-fluoro-2-propoxyphenyl)benzamide is sourced from PubChem (CID 58727164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).