N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

C22H21FN4O2S — CID 16824215

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H21FN4O2S/c1-2-29-18-8-9-19-20(14-18)30-22(25-19)27(12-3-11-26-13-10-24-15-26)21(28)16-4-6-17(23)7-5-16/h4-10,13-15H,2-3,11-12H2,1H3
InChIKeyCPYJCIXGDQCSNL-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.77
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 16824215) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID16824215
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H21FN4O2S/c1-2-29-18-8-9-19-20(14-18)30-22(25-19)27(12-3-11-26-13-10-24-15-26)21(28)16-4-6-17(23)7-5-16/h4-10,13-15H,2-3,11-12H2,1H3
InChIKeyCPYJCIXGDQCSNL-UHFFFAOYSA-N
XLogP4.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (CID 16824215) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is CPYJCIXGDQCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-2-29-18-8-9-19-20(14-18)30-22(25-19)27(12-3-11-26-13-10-24-15-26)21(28)16-4-6-17(23)7-5-16/h4-10,13-15H,2-3,11-12H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 424.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 16824215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).