tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate

C26H32FN5O4S — CID 69178700

IUPACtert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)NC(=O)c1csc(-c2cnc(C(c3ccc(F)cc3)N3CCN(C(=O)OC(C)(C)C)CC3)o2)n1
InChIInChI=1S/C26H32FN5O4S/c1-16(2)29-22(33)19-15-37-24(30-19)20-14-28-23(35-20)21(17-6-8-18(27)9-7-17)31-10-12-32(13-11-31)25(34)36-26(3,4)5/h6-9,14-16,21H,10-13H2,1-5H3,(H,29,33)
InChIKeyGIFQLRDSBIZSFL-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 69178700) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID69178700
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Nametert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)NC(=O)c1csc(-c2cnc(C(c3ccc(F)cc3)N3CCN(C(=O)OC(C)(C)C)CC3)o2)n1
InChIInChI=1S/C26H32FN5O4S/c1-16(2)29-22(33)19-15-37-24(30-19)20-14-28-23(35-20)21(17-6-8-18(27)9-7-17)31-10-12-32(13-11-31)25(34)36-26(3,4)5/h6-9,14-16,21H,10-13H2,1-5H3,(H,29,33)
InChIKeyGIFQLRDSBIZSFL-UHFFFAOYSA-N
XLogP4.72
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate (CID 69178700) is tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate is CC(C)NC(=O)c1csc(-c2cnc(C(c3ccc(F)cc3)N3CCN(C(=O)OC(C)(C)C)CC3)o2)n1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is GIFQLRDSBIZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-16(2)29-22(33)19-15-37-24(30-19)20-14-28-23(35-20)21(17-6-8-18(27)9-7-17)31-10-12-32(13-11-31)25(34)36-26(3,4)5/h6-9,14-16,21H,10-13H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)-[5-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69178700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).