N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide

C22H19FN4O3S — CID 52949905

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3S/c23-17-11-9-16(10-12-17)22(28)25-14-5-15-27(20-8-3-4-13-24-20)21-18-6-1-2-7-19(18)31(29,30)26-21/h1-4,6-13H,5,14-15H2,(H,25,28)
InChIKeyPEADHCKFIGCGNC-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide (PubChem CID 52949905) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide
PubChem CID52949905
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O3S/c23-17-11-9-16(10-12-17)22(28)25-14-5-15-27(20-8-3-4-13-24-20)21-18-6-1-2-7-19(18)31(29,30)26-21/h1-4,6-13H,5,14-15H2,(H,25,28)
InChIKeyPEADHCKFIGCGNC-UHFFFAOYSA-N
XLogP3.00
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide (CID 52949905) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide?
The InChIKey is PEADHCKFIGCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c23-17-11-9-16(10-12-17)22(28)25-14-5-15-27(20-8-3-4-13-24-20)21-18-6-1-2-7-19(18)31(29,30)26-21/h1-4,6-13H,5,14-15H2,(H,25,28).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide has a molecular weight of 438.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 52949905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).