N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C19H16FN5O2S — CID 57391221

IUPACN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C19H16FN5O2S/c20-14-7-5-13(6-8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-3-1-2-4-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26)
InChIKeyJLMCUQCOEYPDPQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.16
Rot. Bonds6

About N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 57391221) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID57391221
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C19H16FN5O2S/c20-14-7-5-13(6-8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-3-1-2-4-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26)
InChIKeyJLMCUQCOEYPDPQ-UHFFFAOYSA-N
XLogP2.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.16
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]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 57391221) is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is O=C(Cn1sc2ccccc2c1=O)NCc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is JLMCUQCOEYPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c20-14-7-5-13(6-8-14)10-24-11-15(22-23-24)9-21-18(26)12-25-19(27)16-3-1-2-4-17(16)28-25/h1-8,11H,9-10,12H2,(H,21,26).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 397.44 g/mol, XLogP of 2.16, 6 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]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 57391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).