2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide

C19H17F3N6OS — CID 88980454

IUPAC2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide
SMILESCC(C)(Nc1cccc(N)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIInChI=1S/C19H17F3N6OS/c1-18(2,27-10-5-3-4-9(23)6-10)16(29)26-17-25-14-12(19(20,21)22)7-13-11(8-24-28-13)15(14)30-17/h3-8,27H,23H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPAOUPOAQTLYTPG-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.60
Rot. Bonds4

About 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide

2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide (PubChem CID 88980454) has the molecular formula C19H17F3N6OS and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide
PubChem CID88980454
Molecular FormulaC19H17F3N6OS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Name2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide
SMILESCC(C)(Nc1cccc(N)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIInChI=1S/C19H17F3N6OS/c1-18(2,27-10-5-3-4-9(23)6-10)16(29)26-17-25-14-12(19(20,21)22)7-13-11(8-24-28-13)15(14)30-17/h3-8,27H,23H2,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPAOUPOAQTLYTPG-UHFFFAOYSA-N
XLogP4.60
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 88980352
2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 157221472
N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide
CID 162555058
2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide
CID 89194068
ethyl (2Z)-2-(1-fluoroethenyl)-4-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]penta-2,4-dienoate
CID 143601198
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
5-cyclopropyl-6-(trifluoromethyl)-1H-indazol-4-amine
CID 176974604
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
CID 22559610
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
2-(4-aminophenyl)-N-(1H-indazol-5-yl)-2-methylpropanamide
CID 82546658

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide?
The IUPAC name of 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide (CID 88980454) is 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide is CC(C)(Nc1cccc(N)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1.
What is the InChIKey of 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide?
The InChIKey is PAOUPOAQTLYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6OS/c1-18(2,27-10-5-3-4-9(23)6-10)16(29)26-17-25-14-12(19(20,21)22)7-13-11(8-24-28-13)15(14)30-17/h3-8,27H,23H2,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide?
2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide has a molecular weight of 434.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide is sourced from PubChem (CID 88980454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).