N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide

C22H21FN4O3S — CID 16824191

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccc(F)cc3s2)c1OC
InChIInChI=1S/C22H21FN4O3S/c1-29-18-6-3-5-16(20(18)30-2)21(28)27(11-4-10-26-12-9-24-14-26)22-25-17-8-7-15(23)13-19(17)31-22/h3,5-9,12-14H,4,10-11H2,1-2H3
InChIKeyJLRNWGURYNDHCV-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.39
Rot. Bonds8

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide (PubChem CID 16824191) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide
PubChem CID16824191
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccc(F)cc3s2)c1OC
InChIInChI=1S/C22H21FN4O3S/c1-29-18-6-3-5-16(20(18)30-2)21(28)27(11-4-10-26-12-9-24-14-26)22-25-17-8-7-15(23)13-19(17)31-22/h3,5-9,12-14H,4,10-11H2,1-2H3
InChIKeyJLRNWGURYNDHCV-UHFFFAOYSA-N
XLogP4.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide (CID 16824191) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide is COc1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccc(F)cc3s2)c1OC.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide?
The InChIKey is JLRNWGURYNDHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-29-18-6-3-5-16(20(18)30-2)21(28)27(11-4-10-26-12-9-24-14-26)22-25-17-8-7-15(23)13-19(17)31-22/h3,5-9,12-14H,4,10-11H2,1-2H3.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide has a molecular weight of 440.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 16824191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).