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

C27H29FN6O5S — CID 42605535

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

tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 42605535) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 42605535
• Molecular Formula: C27H29FN6O5S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1ccc2c(c1F)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2
• InChI: InChI=1S/C27H29FN6O5S/c1-27(2,3)39-26(37)33-11-9-32(10-12-33)18-7-8-29-13-17(18)30-23(35)24-31-20(15-40-24)34-14-16-5-6-19(38-4)22(28)21(16)25(34)36/h5-8,13,15H,9-12,14H2,1-4H3,(H,30,35)
• InChIKey: KJMFNJYOGXXFRS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 42605535) is tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1ccc2c(c1F)C(=O)N(c1csc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2.

What is the InChIKey of tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is KJMFNJYOGXXFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c1-27(2,3)39-26(37)33-11-9-32(10-12-33)18-7-8-29-13-17(18)30-23(35)24-31-20(15-40-24)34-14-16-5-6-19(38-4)22(28)21(16)25(34)36/h5-8,13,15H,9-12,14H2,1-4H3,(H,30,35).

What are the key properties of tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 42605535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).