2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole

C22H21F3N4S — CID 91208623

IUPAC2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCCn1cc(C(C)C(C)c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1
InChIInChI=1S/C22H21F3N4S/c1-4-29-12-17(10-27-29)13(2)14(3)21-28-19-6-5-15(8-20(19)30-21)16-7-18(11-26-9-16)22(23,24)25/h5-14H,4H2,1-3H3
InChIKeyGEBSTZGSHZYMPA-UHFFFAOYSA-N
MW430.50 g/mol
LogP6.50
Rot. Bonds5

About 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole

2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 91208623) has the molecular formula C22H21F3N4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID91208623
Molecular FormulaC22H21F3N4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCCn1cc(C(C)C(C)c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1
InChIInChI=1S/C22H21F3N4S/c1-4-29-12-17(10-27-29)13(2)14(3)21-28-19-6-5-15(8-20(19)30-21)16-7-18(11-26-9-16)22(23,24)25/h5-14H,4H2,1-3H3
InChIKeyGEBSTZGSHZYMPA-UHFFFAOYSA-N
XLogP6.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole (CID 91208623) is 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole is CCn1cc(C(C)C(C)c2nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s2)cn1.
What is the InChIKey of 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is GEBSTZGSHZYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4S/c1-4-29-12-17(10-27-29)13(2)14(3)21-28-19-6-5-15(8-20(19)30-21)16-7-18(11-26-9-16)22(23,24)25/h5-14H,4H2,1-3H3.
What are the key properties of 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole?
2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 430.50 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethylpyrazol-4-yl)butan-2-yl]-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 91208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).