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

C20H20FN5S — CID 15987404

IUPAC6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H](C)Nc1nc2ccc(-c3c(N)n[nH]c3-c3ccccc3F)cc2s1
InChIInChI=1S/C20H20FN5S/c1-3-11(2)23-20-24-15-9-8-12(10-16(15)27-20)17-18(25-26-19(17)22)13-6-4-5-7-14(13)21/h4-11H,3H2,1-2H3,(H,23,24)(H3,22,25,26)/t11-/m1/s1
InChIKeyKRMVYKOLDJOYLK-LLVKDONJSA-N
MW381.48 g/mol
LogP5.29
Rot. Bonds5

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

6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 15987404) has the molecular formula C20H20FN5S and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
PubChem CID15987404
Molecular FormulaC20H20FN5S
Molecular Weight381.48 g/mol
Exact Mass381.14
IUPAC Name6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
SMILESCC[C@@H](C)Nc1nc2ccc(-c3c(N)n[nH]c3-c3ccccc3F)cc2s1
InChIInChI=1S/C20H20FN5S/c1-3-11(2)23-20-24-15-9-8-12(10-16(15)27-20)17-18(25-26-19(17)22)13-6-4-5-7-14(13)21/h4-11H,3H2,1-2H3,(H,23,24)(H3,22,25,26)/t11-/m1/s1
InChIKeyKRMVYKOLDJOYLK-LLVKDONJSA-N
XLogP5.29
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine (CID 15987404) is 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine is CC[C@@H](C)Nc1nc2ccc(-c3c(N)n[nH]c3-c3ccccc3F)cc2s1.
What is the InChIKey of 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is KRMVYKOLDJOYLK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20FN5S/c1-3-11(2)23-20-24-15-9-8-12(10-16(15)27-20)17-18(25-26-19(17)22)13-6-4-5-7-14(13)21/h4-11H,3H2,1-2H3,(H,23,24)(H3,22,25,26)/t11-/m1/s1.
What are the key properties of 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine?
6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 381.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 15987404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).