2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate

C37H39Cl2FN4O6S — CID 87274572

About 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate

2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate (PubChem CID 87274572) has the molecular formula C37H39Cl2FN4O6S and a molecular weight of 757.71 g/mol. Its IUPAC name is 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate
• PubChem CID: 87274572
• Molecular Formula: C37H39Cl2FN4O6S
• Molecular Weight: 757.71 g/mol
• Exact Mass: 756.20
• IUPAC Name: 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate
• SMILES: O=C(Nc1nc(-c2ccc(F)cc2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCOC(=O)c2ccc(OCCO)c(Cl)c2)c(Cl)c1
• InChI: InChI=1S/C37H39Cl2FN4O6S/c38-29-22-25(8-12-32(29)49-20-21-50-36(47)26-9-13-31(30(39)23-26)48-19-18-45)34(46)42-37-41-33(24-6-10-27(40)11-7-24)35(51-37)44-16-14-43(15-17-44)28-4-2-1-3-5-28/h6-13,22-23,28,45H,1-5,14-21H2,(H,41,42,46)
• InChIKey: PKBMBWLDBZETSK-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate?

The IUPAC name of 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate (CID 87274572) is 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate.

What is the SMILES notation for 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate?

The canonical SMILES for 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate is O=C(Nc1nc(-c2ccc(F)cc2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCOC(=O)c2ccc(OCCO)c(Cl)c2)c(Cl)c1.

What is the InChIKey of 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate?

The InChIKey is PKBMBWLDBZETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2FN4O6S/c38-29-22-25(8-12-32(29)49-20-21-50-36(47)26-9-13-31(30(39)23-26)48-19-18-45)34(46)42-37-41-33(24-6-10-27(40)11-7-24)35(51-37)44-16-14-43(15-17-44)28-4-2-1-3-5-28/h6-13,22-23,28,45H,1-5,14-21H2,(H,41,42,46).

What are the key properties of 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate?

2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate has a molecular weight of 757.71 g/mol, XLogP of 7.57, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]ethyl 3-chloro-4-(2-hydroxyethoxy)benzoate is sourced from PubChem (CID 87274572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).