N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine

C62H86ClF2N13O9S — CID 176687086

About N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine

N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine (PubChem CID 176687086) has the molecular formula C62H86ClF2N13O9S and a molecular weight of 1262.97 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine
• PubChem CID: 176687086
• Molecular Formula: C62H86ClF2N13O9S
• Molecular Weight: 1262.97 g/mol
• Exact Mass: 1261.60
• IUPAC Name: N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine
• SMILES: CN1CCN(C)CC1.Cc1nn(C)cc1C(C(=O)NCc1ccc(Cl)cc1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCCC(/C=N/CCOCCOc2ccc(NC(=O)Nc3nc(CC=O)cs3)cc2)=N/N)cc1)C1CC(F)(F)C1
• InChI: InChI=1S/C56H72ClF2N11O9S.C6H14N2/c1-40-50(38-69(3)67-40)52(53(73)62-36-42-6-11-43(57)12-7-42)70(47-34-56(58,59)35-47)51(72)19-10-41-8-15-48(16-9-41)78-26-5-4-23-68(2)24-29-77-31-30-75-27-21-45(66-60)37-61-22-28-76-32-33-79-49-17-13-44(14-18-49)63-54(74)65-55-64-46(20-25-71)39-80-55;1-7-3-5-8(2)6-4-7/h6-9,11-18,25,37-39,47,52H,4-5,10,19-24,26-36,60H2,1-3H3,(H,62,73)(H2,63,64,65,74);3-6H2,1-2H3/b61-37+,66-45-
• InChIKey: FJRHJKBQNIHKDH-ZDGWPQOXSA-N
• XLogP: 7.70
• TPSA: 244.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.97
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine?

The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine (CID 176687086) is N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine.

What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine?

The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine is CN1CCN(C)CC1.Cc1nn(C)cc1C(C(=O)NCc1ccc(Cl)cc1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCCC(/C=N/CCOCCOc2ccc(NC(=O)Nc3nc(CC=O)cs3)cc2)=N/N)cc1)C1CC(F)(F)C1.

What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine?

The InChIKey is FJRHJKBQNIHKDH-ZDGWPQOXSA-N. The full InChI is InChI=1S/C56H72ClF2N11O9S.C6H14N2/c1-40-50(38-69(3)67-40)52(53(73)62-36-42-6-11-43(57)12-7-42)70(47-34-56(58,59)35-47)51(72)19-10-41-8-15-48(16-9-41)78-26-5-4-23-68(2)24-29-77-31-30-75-27-21-45(66-60)37-61-22-28-76-32-33-79-49-17-13-44(14-18-49)63-54(74)65-55-64-46(20-25-71)39-80-55;1-7-3-5-8(2)6-4-7/h6-9,11-18,25,37-39,47,52H,4-5,10,19-24,26-36,60H2,1-3H3,(H,62,73)(H2,63,64,65,74);3-6H2,1-2H3/b61-37+,66-45-;.

What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine?

N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine has a molecular weight of 1262.97 g/mol, XLogP of 7.70, 36 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylamino]-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(3,3-difluorocyclobutyl)-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-[[4-(2-oxoethyl)-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]propanamide;1,4-dimethylpiperazine is sourced from PubChem (CID 176687086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).