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

C26H26FN3O2S — CID 58727283

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide
SMILESCCCOc1cc(F)ccc1-c1cccc(C(=O)NCCCNc2nsc3ccccc23)c1
InChIInChI=1S/C26H26FN3O2S/c1-2-15-32-23-17-20(27)11-12-21(23)18-7-5-8-19(16-18)26(31)29-14-6-13-28-25-22-9-3-4-10-24(22)33-30-25/h3-5,7-12,16-17H,2,6,13-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyIZVLEDLQYQQEAM-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.12
Rot. Bonds10

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

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide (PubChem CID 58727283) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide
PubChem CID58727283
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide
SMILESCCCOc1cc(F)ccc1-c1cccc(C(=O)NCCCNc2nsc3ccccc23)c1
InChIInChI=1S/C26H26FN3O2S/c1-2-15-32-23-17-20(27)11-12-21(23)18-7-5-8-19(16-18)26(31)29-14-6-13-28-25-22-9-3-4-10-24(22)33-30-25/h3-5,7-12,16-17H,2,6,13-15H2,1H3,(H,28,30)(H,29,31)
InChIKeyIZVLEDLQYQQEAM-UHFFFAOYSA-N
XLogP6.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.12
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]-3-(4-fluoro-2-propoxyphenyl)benzamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide (CID 58727283) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide is CCCOc1cc(F)ccc1-c1cccc(C(=O)NCCCNc2nsc3ccccc23)c1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide?
The InChIKey is IZVLEDLQYQQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-2-15-32-23-17-20(27)11-12-21(23)18-7-5-8-19(16-18)26(31)29-14-6-13-28-25-22-9-3-4-10-24(22)33-30-25/h3-5,7-12,16-17H,2,6,13-15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-fluoro-2-propoxyphenyl)benzamide has a molecular weight of 463.58 g/mol, XLogP of 6.12, 10 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]-3-(4-fluoro-2-propoxyphenyl)benzamide is sourced from PubChem (CID 58727283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).