N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C22H18F3N3O2S — CID 57436499

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)15-6-3-5-14(13-15)17-9-10-18(30-17)21(29)27-12-4-11-26-20-16-7-1-2-8-19(16)31-28-20/h1-3,5-10,13H,4,11-12H2,(H,26,28)(H,27,29)
InChIKeyZTCSKIPJVFSSNU-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.81
Rot. Bonds7

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 57436499) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID57436499
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)15-6-3-5-14(13-15)17-9-10-18(30-17)21(29)27-12-4-11-26-20-16-7-1-2-8-19(16)31-28-20/h1-3,5-10,13H,4,11-12H2,(H,26,28)(H,27,29)
InChIKeyZTCSKIPJVFSSNU-UHFFFAOYSA-N
XLogP5.81
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.81
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-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 57436499) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(NCCCNc1nsc2ccccc12)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is ZTCSKIPJVFSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c23-22(24,25)15-6-3-5-14(13-15)17-9-10-18(30-17)21(29)27-12-4-11-26-20-16-7-1-2-8-19(16)31-28-20/h1-3,5-10,13H,4,11-12H2,(H,26,28)(H,27,29).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 57436499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).