tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C28H30FN5O5S — CID 59332041

IUPACtert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2
InChIInChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35)
InChIKeyALFSLMVFSWTVSY-UHFFFAOYSA-N
MW567.64 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59332041) has the molecular formula C28H30FN5O5S and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59332041
Molecular FormulaC28H30FN5O5S
Molecular Weight567.64 g/mol
Exact Mass567.20
IUPAC Nametert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2
InChIInChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35)
InChIKeyALFSLMVFSWTVSY-UHFFFAOYSA-N
XLogP4.76
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.76
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-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 59332041) is tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs1)C2.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is ALFSLMVFSWTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S/c1-28(2,3)39-27(37)33-11-9-32(10-12-33)23-8-6-18(29)13-21(23)30-24(35)22-16-40-26(31-22)34-15-17-5-7-19(38-4)14-20(17)25(34)36/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).