N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C22H19FN6OS — CID 58265681

IUPACN-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(N)cc1F)CC2
InChIInChI=1S/C22H19FN6OS/c1-11-3-4-13(10-25-11)19-15-6-7-17-21(31-22(27-17)26-12(2)30)20(15)29(28-19)18-8-5-14(24)9-16(18)23/h3-5,8-10H,6-7,24H2,1-2H3,(H,26,27,30)
InChIKeyLIDIKUADHXVGPD-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.14
Rot. Bonds3

About N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265681) has the molecular formula C22H19FN6OS and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265681
Molecular FormulaC22H19FN6OS
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC NameN-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(N)cc1F)CC2
InChIInChI=1S/C22H19FN6OS/c1-11-3-4-13(10-25-11)19-15-6-7-17-21(31-22(27-17)26-12(2)30)20(15)29(28-19)18-8-5-14(24)9-16(18)23/h3-5,8-10H,6-7,24H2,1-2H3,(H,26,27,30)
InChIKeyLIDIKUADHXVGPD-UHFFFAOYSA-N
XLogP4.14
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ihmt-trk-284
CID 156760472
(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 72188916
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24789142
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24936727
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24936729
3-cyclohexyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
CID 24936732
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(2-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182424
N-(6-(2-(4-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182427
N-(6-(2-(3-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357944
N-(6-(2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357948
N-[6-(5-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 57585145

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265681) is N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(N)cc1F)CC2.
What is the InChIKey of N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is LIDIKUADHXVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS/c1-11-3-4-13(10-25-11)19-15-6-7-17-21(31-22(27-17)26-12(2)30)20(15)29(28-19)18-8-5-14(24)9-16(18)23/h3-5,8-10H,6-7,24H2,1-2H3,(H,26,27,30).
What are the key properties of N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-fluorophenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).