N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C20H16FN7OS — CID 58639699

IUPACN-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(N)cc1F)CC2
InChIInChI=1S/C20H16FN7OS/c1-10(29)25-20-26-14-4-3-12-17(15-9-23-6-7-24-15)27-28(18(12)19(14)30-20)16-5-2-11(22)8-13(16)21/h2,5-9H,3-4,22H2,1H3,(H,25,26,29)
InChIKeyXPJJXLAXMZBECC-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.23
Rot. Bonds3

About N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58639699) has the molecular formula C20H16FN7OS and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58639699
Molecular FormulaC20H16FN7OS
Molecular Weight421.46 g/mol
Exact Mass421.11
IUPAC NameN-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(N)cc1F)CC2
InChIInChI=1S/C20H16FN7OS/c1-10(29)25-20-26-14-4-3-12-17(15-9-23-6-7-24-15)27-28(18(12)19(14)30-20)16-5-2-11(22)8-13(16)21/h2,5-9H,3-4,22H2,1H3,(H,25,26,29)
InChIKeyXPJJXLAXMZBECC-UHFFFAOYSA-N
XLogP3.23
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ihmt-trk-284
CID 156760472
N-[5-[3-(5-fluoro-3-pyridinyl)-1H-indazol-6-yl]-4-methyl-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 156760471
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
CID 156760481
2-(4-methylpiperazin-1-yl)-N-[4-methyl-5-(3-pyridin-3-yl-1H-indazol-6-yl)-1,3-thiazol-2-yl]acetamide
CID 156760488
2-methyl-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]propanamide
CID 156760489
N-[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]acetamide
CID 70686829
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
CID 155520838
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
CID 155540955
N-(1,3-benzothiazol-2-yl)-2-(4-pyridin-4-yltriazol-1-yl)acetamide
CID 155567913
N-{4-[2-(2-{3-[5-tert-Butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-thiazol-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 148433438
N-{4-[2-(2-{3-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-thiazol-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 156239911
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide
CID 5309307

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58639699) is N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(N)cc1F)CC2.
What is the InChIKey of N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is XPJJXLAXMZBECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7OS/c1-10(29)25-20-26-14-4-3-12-17(15-9-23-6-7-24-15)27-28(18(12)19(14)30-20)16-5-2-11(22)8-13(16)21/h2,5-9H,3-4,22H2,1H3,(H,25,26,29).
What are the key properties of N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-fluorophenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58639699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).