6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine

C22H24FN5S — CID 15987405

IUPAC6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)nn(CC)c3N)cc2s1
InChIInChI=1S/C22H24FN5S/c1-4-13(3)25-22-26-17-11-10-14(12-18(17)29-22)19-20(27-28(5-2)21(19)24)15-8-6-7-9-16(15)23/h6-13H,4-5,24H2,1-3H3,(H,25,26)/t13-/m1/s1
InChIKeyZYWYFPHJNUBCCE-CYBMUJFWSA-N
MW409.53 g/mol
LogP5.78
Rot. Bonds6

About 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine

6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 15987405) has the molecular formula C22H24FN5S and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
PubChem CID15987405
Molecular FormulaC22H24FN5S
Molecular Weight409.53 g/mol
Exact Mass409.17
IUPAC Name6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)nn(CC)c3N)cc2s1
InChIInChI=1S/C22H24FN5S/c1-4-13(3)25-22-26-17-11-10-14(12-18(17)29-22)19-20(27-28(5-2)21(19)24)15-8-6-7-9-16(15)23/h6-13H,4-5,24H2,1-3H3,(H,25,26)/t13-/m1/s1
InChIKeyZYWYFPHJNUBCCE-CYBMUJFWSA-N
XLogP5.78
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine (CID 15987405) is 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine is CC[C@@H](C)Nc1nc2ccc(-c3c(-c4ccccc4F)nn(CC)c3N)cc2s1.
What is the InChIKey of 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is ZYWYFPHJNUBCCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24FN5S/c1-4-13(3)25-22-26-17-11-10-14(12-18(17)29-22)19-20(27-28(5-2)21(19)24)15-8-6-7-9-16(15)23/h6-13H,4-5,24H2,1-3H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 409.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-1-ethyl-3-(2-fluorophenyl)pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 15987405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).