(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate

C21H25F3N4O3S — CID 142786760

IUPAC(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)N1CCN(c2nc3cc(C4CCCN4C(=O)OC(=O)C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-13(2)26-8-10-27(11-9-26)19-25-15-12-14(5-6-17(15)32-19)16-4-3-7-28(16)20(30)31-18(29)21(22,23)24/h5-6,12-13,16H,3-4,7-11H2,1-2H3
InChIKeyYDPQWZTUMSNIKP-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.19
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate

(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 142786760) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID142786760
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)N1CCN(c2nc3cc(C4CCCN4C(=O)OC(=O)C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-13(2)26-8-10-27(11-9-26)19-25-15-12-14(5-6-17(15)32-19)16-4-3-7-28(16)20(30)31-18(29)21(22,23)24/h5-6,12-13,16H,3-4,7-11H2,1-2H3
InChIKeyYDPQWZTUMSNIKP-UHFFFAOYSA-N
XLogP4.19
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate (CID 142786760) is (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)N1CCN(c2nc3cc(C4CCCN4C(=O)OC(=O)C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is YDPQWZTUMSNIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-13(2)26-8-10-27(11-9-26)19-25-15-12-14(5-6-17(15)32-19)16-4-3-7-28(16)20(30)31-18(29)21(22,23)24/h5-6,12-13,16H,3-4,7-11H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate?
(2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142786760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).