N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

C22H18FN3O3S — CID 18572640

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H18FN3O3S/c1-28-17-9-10-18(29-2)20-19(17)25-22(30-20)26(13-14-4-3-11-24-12-14)21(27)15-5-7-16(23)8-6-15/h3-12H,13H2,1-2H3
InChIKeyCKHFCXLEVYPTAB-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.69
Rot. Bonds6

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572640) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID18572640
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H18FN3O3S/c1-28-17-9-10-18(29-2)20-19(17)25-22(30-20)26(13-14-4-3-11-24-12-14)21(27)15-5-7-16(23)8-6-15/h3-12H,13H2,1-2H3
InChIKeyCKHFCXLEVYPTAB-UHFFFAOYSA-N
XLogP4.69
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996101
4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966958
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43967841
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966432
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319315
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966435
2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43967868

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 18572640) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CKHFCXLEVYPTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-28-17-9-10-18(29-2)20-19(17)25-22(30-20)26(13-14-4-3-11-24-12-14)21(27)15-5-7-16(23)8-6-15/h3-12H,13H2,1-2H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 423.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).