tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C49H54N14O6S2 — CID 158338368

About tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 158338368) has the molecular formula C49H54N14O6S2 and a molecular weight of 999.20 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 158338368
• Molecular Formula: C49H54N14O6S2
• Molecular Weight: 999.20 g/mol
• Exact Mass: 998.38
• IUPAC Name: tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(N3CCN(c4ccccc4)C3=O)n2)CC1.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2CCN(c3ccccc3)C2=O)n1
• InChI: InChI=1S/C27H31N7O4S.C22H23N7O2S/c1-27(2,3)38-26(37)32-13-11-31(12-14-32)22-9-10-28-17-20(22)29-23(35)21-18-39-24(30-21)34-16-15-33(25(34)36)19-7-5-4-6-8-19;30-20(25-17-14-24-7-6-19(17)27-10-8-23-9-11-27)18-15-32-21(26-18)29-13-12-28(22(29)31)16-4-2-1-3-5-16/h4-10,17-18H,11-16H2,1-3H3,(H,29,35);1-7,14-15,23H,8-13H2,(H,25,30)
• InChIKey: GQWBKOYDLDMWDK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 204.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.20
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 158338368) is tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(N3CCN(c4ccccc4)C3=O)n2)CC1.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2CCN(c3ccccc3)C2=O)n1.

What is the InChIKey of tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is GQWBKOYDLDMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S.C22H23N7O2S/c1-27(2,3)38-26(37)32-13-11-31(12-14-32)22-9-10-28-17-20(22)29-23(35)21-18-39-24(30-21)34-16-15-33(25(34)36)19-7-5-4-6-8-19;30-20(25-17-14-24-7-6-19(17)27-10-8-23-9-11-27)18-15-32-21(26-18)29-13-12-28(22(29)31)16-4-2-1-3-5-16/h4-10,17-18H,11-16H2,1-3H3,(H,29,35);1-7,14-15,23H,8-13H2,(H,25,30).

What are the key properties of tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 999.20 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-(2-oxo-3-phenylimidazolidin-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-(2-oxo-3-phenylimidazolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158338368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).