N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide

C20H16FN7OS — CID 118732804

IUPACN-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(Cc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2s1
InChIInChI=1S/C20H16FN7OS/c1-11(29)23-20-24-16-4-3-12(5-17(16)30-20)6-18-25-26-19-15(21)7-13(10-28(18)19)14-8-22-27(2)9-14/h3-5,7-10H,6H2,1-2H3,(H,23,24,29)
InChIKeyRYEFJCNUDASWPH-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.43
Rot. Bonds4

About N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 118732804) has the molecular formula C20H16FN7OS and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID118732804
Molecular FormulaC20H16FN7OS
Molecular Weight421.46 g/mol
Exact Mass421.11
IUPAC NameN-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(Cc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2s1
InChIInChI=1S/C20H16FN7OS/c1-11(29)23-20-24-16-4-3-12(5-17(16)30-20)6-18-25-26-19-15(21)7-13(10-28(18)19)14-8-22-27(2)9-14/h3-5,7-10H,6H2,1-2H3,(H,23,24,29)
InChIKeyRYEFJCNUDASWPH-UHFFFAOYSA-N
XLogP3.43
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide (CID 118732804) is N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(Cc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2s1.
What is the InChIKey of N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RYEFJCNUDASWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7OS/c1-11(29)23-20-24-16-4-3-12(5-17(16)30-20)6-18-25-26-19-15(21)7-13(10-28(18)19)14-8-22-27(2)9-14/h3-5,7-10H,6H2,1-2H3,(H,23,24,29).
What are the key properties of N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 118732804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).