tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate

C31H39N5O5S — CID 169221895

About tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 169221895) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 169221895
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate
• SMILES: COc1ccc(C(C)(C=O)c2csc(NC(=O)NC(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)cc1
• InChI: InChI=1S/C31H39N5O5S/c1-21(22-7-11-24(12-8-22)35-15-17-36(18-16-35)29(39)41-30(2,3)4)32-27(38)34-28-33-26(19-42-28)31(5,20-37)23-9-13-25(40-6)14-10-23/h7-14,19-21H,15-18H2,1-6H3,(H2,32,33,34,38)
• InChIKey: UTXGWXXOYWTQQW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate (CID 169221895) is tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate is COc1ccc(C(C)(C=O)c2csc(NC(=O)NC(C)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)cc1.

What is the InChIKey of tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate?

The InChIKey is UTXGWXXOYWTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-21(22-7-11-24(12-8-22)35-15-17-36(18-16-35)29(39)41-30(2,3)4)32-27(38)34-28-33-26(19-42-28)31(5,20-37)23-9-13-25(40-6)14-10-23/h7-14,19-21H,15-18H2,1-6H3,(H2,32,33,34,38).

What are the key properties of tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 593.75 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169221895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).