tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C28H32N6O4S — CID 59332295

About tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59332295) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 59332295
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(N3C(=O)C(C)(C)c4ccccc43)n2)CC1
• InChI: InChI=1S/C28H32N6O4S/c1-27(2,3)38-26(37)33-14-12-32(13-15-33)22-10-11-29-16-19(22)30-23(35)20-17-39-25(31-20)34-21-9-7-6-8-18(21)28(4,5)24(34)36/h6-11,16-17H,12-15H2,1-5H3,(H,30,35)
• InChIKey: SIAFRJOZYMCTCP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59332295) is tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(N3C(=O)C(C)(C)c4ccccc43)n2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is SIAFRJOZYMCTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-27(2,3)38-26(37)33-14-12-32(13-15-33)22-10-11-29-16-19(22)30-23(35)20-17-39-25(31-20)34-21-9-7-6-8-18(21)28(4,5)24(34)36/h6-11,16-17H,12-15H2,1-5H3,(H,30,35).

What are the key properties of tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 548.67 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-(3,3-dimethyl-2-oxoindol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).