tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C29H36N8O5S — CID 58282610

About tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 58282610) has the molecular formula C29H36N8O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 58282610
• Molecular Formula: C29H36N8O5S
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.25
• IUPAC Name: tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(NC(=O)Nc3ccc(N4CCOCC4)cc3)n2)CC1
• InChI: InChI=1S/C29H36N8O5S/c1-29(2,3)42-28(40)37-12-10-36(11-13-37)24-8-9-30-18-22(24)32-25(38)23-19-43-27(33-23)34-26(39)31-20-4-6-21(7-5-20)35-14-16-41-17-15-35/h4-9,18-19H,10-17H2,1-3H3,(H,32,38)(H2,31,33,34,39)
• InChIKey: BOWYGKSOYSCWMT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 58282610) is tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(NC(=O)Nc3ccc(N4CCOCC4)cc3)n2)CC1.

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

The InChIKey is BOWYGKSOYSCWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O5S/c1-29(2,3)42-28(40)37-12-10-36(11-13-37)24-8-9-30-18-22(24)32-25(38)23-19-43-27(33-23)34-26(39)31-20-4-6-21(7-5-20)35-14-16-41-17-15-35/h4-9,18-19H,10-17H2,1-3H3,(H,32,38)(H2,31,33,34,39).

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

tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 608.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[(4-morpholin-4-ylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58282610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).