N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde

C63H86ClN11O9S — CID 176686671

About N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde

N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde (PubChem CID 176686671) has the molecular formula C63H86ClN11O9S and a molecular weight of 1208.97 g/mol. Its IUPAC name is N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde
• PubChem CID: 176686671
• Molecular Formula: C63H86ClN11O9S
• Molecular Weight: 1208.97 g/mol
• Exact Mass: 1207.60
• IUPAC Name: N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde
• SMILES: C=C/C=C(\C=C)CNC(=O)C(c1cc(C)cc(Cl)c1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCCc2cn(CCOCCOc3ccc(NC(=O)Nc4nc(CC)cs4)cc3)nn2)cc1)C1CC1.CN1CCN(C=O)CC1
• InChI: InChI=1S/C57H74ClN9O8S.C6H12N2O/c1-6-11-43(7-2)39-59-55(69)54(45-36-42(4)37-46(58)38-45)67(50-17-18-50)53(68)23-14-44-12-19-51(20-13-44)74-28-10-9-25-65(5)26-30-72-33-32-71-29-24-49-40-66(64-63-49)27-31-73-34-35-75-52-21-15-48(16-22-52)60-56(70)62-57-61-47(8-3)41-76-57;1-7-2-4-8(6-9)5-3-7/h6-7,11-13,15-16,19-22,36-38,40-41,50,54H,1-2,8-10,14,17-18,23-35,39H2,3-5H3,(H,59,69)(H2,60,61,62,70);6H,2-5H2,1H3/b43-11+
• InChIKey: UNPDTMMHUCQEFS-UWBSYPRHSA-N
• XLogP: 8.83
• TPSA: 207.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.97
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde?

The IUPAC name of N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde (CID 176686671) is N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde.

What is the SMILES notation for N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde?

The canonical SMILES for N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde is C=C/C=C(\C=C)CNC(=O)C(c1cc(C)cc(Cl)c1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCCc2cn(CCOCCOc3ccc(NC(=O)Nc4nc(CC)cs4)cc3)nn2)cc1)C1CC1.CN1CCN(C=O)CC1.

What is the InChIKey of N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde?

The InChIKey is UNPDTMMHUCQEFS-UWBSYPRHSA-N. The full InChI is InChI=1S/C57H74ClN9O8S.C6H12N2O/c1-6-11-43(7-2)39-59-55(69)54(45-36-42(4)37-46(58)38-45)67(50-17-18-50)53(68)23-14-44-12-19-51(20-13-44)74-28-10-9-25-65(5)26-30-72-33-32-71-29-24-49-40-66(64-63-49)27-31-73-34-35-75-52-21-15-48(16-22-52)60-56(70)62-57-61-47(8-3)41-76-57;1-7-2-4-8(6-9)5-3-7/h6-7,11-13,15-16,19-22,36-38,40-41,50,54H,1-2,8-10,14,17-18,23-35,39H2,3-5H3,(H,59,69)(H2,60,61,62,70);6H,2-5H2,1H3/b43-11+;.

What are the key properties of N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde?

N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde has a molecular weight of 1208.97 g/mol, XLogP of 8.83, 37 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-5-methylphenyl)-2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethyl]-N-cyclopropyl-3-[4-[4-[2-[2-[2-[1-[2-[2-[4-[(4-ethyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;4-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 176686671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).