tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate

C25H26F3N5O3S — CID 18521869

IUPACtert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cc(F)cc4F)s3)cc2)CC1
InChIInChI=1S/C25H26F3N5O3S/c1-25(2,3)36-24(35)33-10-8-32(9-11-33)16-6-4-15(5-7-16)30-23-31-22(29)21(37-23)20(34)19-17(27)12-14(26)13-18(19)28/h4-7,12-13H,8-11,29H2,1-3H3,(H,30,31)
InChIKeyLORCKFPWKRKGLV-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 18521869) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID18521869
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Nametert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cc(F)cc4F)s3)cc2)CC1
InChIInChI=1S/C25H26F3N5O3S/c1-25(2,3)36-24(35)33-10-8-32(9-11-33)16-6-4-15(5-7-16)30-23-31-22(29)21(37-23)20(34)19-17(27)12-14(26)13-18(19)28/h4-7,12-13H,8-11,29H2,1-3H3,(H,30,31)
InChIKeyLORCKFPWKRKGLV-UHFFFAOYSA-N
XLogP5.17
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 18521869) is tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cc(F)cc4F)s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LORCKFPWKRKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-25(2,3)36-24(35)33-10-8-32(9-11-33)16-6-4-15(5-7-16)30-23-31-22(29)21(37-23)20(34)19-17(27)12-14(26)13-18(19)28/h4-7,12-13H,8-11,29H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18521869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).