bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

C39H53N5O5S — CID 145343448

About bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate

bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (PubChem CID 145343448) has the molecular formula C39H53N5O5S and a molecular weight of 703.95 g/mol. Its IUPAC name is bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
• PubChem CID: 145343448
• Molecular Formula: C39H53N5O5S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.38
• IUPAC Name: bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
• SMILES: C/C=C\C.C/C=C\C.CN(CCCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC(=O)Nc2ncsc2-c2ccccc2)CC1
• InChI: InChI=1S/C31H37N5O5S.2C4H8/c1-35(17-6-5-9-27(38)33-25-12-10-23(21-37)11-13-25)28(39)16-20-36-18-14-26(15-19-36)41-31(40)34-30-29(42-22-32-30)24-7-3-2-4-8-24;2*1-3-4-2/h2-4,7-8,10-13,21-22,26H,5-6,9,14-20H2,1H3,(H,33,38)(H,34,40);2*3-4H,1-2H3/b;2*4-3-
• InChIKey: QQTGZYDUGDUNBO-KOYVTHSTSA-N
• XLogP: 8.46
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The IUPAC name of bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate (CID 145343448) is bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The canonical SMILES for bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is C/C=C\C.C/C=C\C.CN(CCCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC(=O)Nc2ncsc2-c2ccccc2)CC1.

What is the InChIKey of bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

The InChIKey is QQTGZYDUGDUNBO-KOYVTHSTSA-N. The full InChI is InChI=1S/C31H37N5O5S.2C4H8/c1-35(17-6-5-9-27(38)33-25-12-10-23(21-37)11-13-25)28(39)16-20-36-18-14-26(15-19-36)41-31(40)34-30-29(42-22-32-30)24-7-3-2-4-8-24;2*1-3-4-2/h2-4,7-8,10-13,21-22,26H,5-6,9,14-20H2,1H3,(H,33,38)(H,34,40);2*3-4H,1-2H3/b;2*4-3-.

What are the key properties of bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate?

bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate has a molecular weight of 703.95 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 145343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).