N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

C20H15FN6OS — CID 132502922

IUPACN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C20H15FN6OS/c21-14-7-5-13(6-8-14)10-26-11-15(24-25-26)9-22-19(28)16-12-27-17-3-1-2-4-18(17)29-20(27)23-16/h1-8,11-12H,9-10H2,(H,22,28)
InChIKeyAFDAZUOFLGSIGM-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.26
Rot. Bonds5

About N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (PubChem CID 132502922) has the molecular formula C20H15FN6OS and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
PubChem CID132502922
Molecular FormulaC20H15FN6OS
Molecular Weight406.45 g/mol
Exact Mass406.10
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C20H15FN6OS/c21-14-7-5-13(6-8-14)10-26-11-15(24-25-26)9-22-19(28)16-12-27-17-3-1-2-4-18(17)29-20(27)23-16/h1-8,11-12H,9-10H2,(H,22,28)
InChIKeyAFDAZUOFLGSIGM-UHFFFAOYSA-N
XLogP3.26
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (CID 132502922) is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn2c(n1)sc1ccccc12.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The InChIKey is AFDAZUOFLGSIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6OS/c21-14-7-5-13(6-8-14)10-26-11-15(24-25-26)9-22-19(28)16-12-27-17-3-1-2-4-18(17)29-20(27)23-16/h1-8,11-12H,9-10H2,(H,22,28).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 132502922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).