methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate

C27H33N3O2S — CID 70152463

IUPACmethyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate
SMILESCCc1ccc(N2CCN(c3cccc(-c4nccs4)c3)CC2)cc1CCCCC(=O)OC
InChIInChI=1S/C27H33N3O2S/c1-3-21-11-12-25(19-22(21)7-4-5-10-26(31)32-2)30-16-14-29(15-17-30)24-9-6-8-23(20-24)27-28-13-18-33-27/h6,8-9,11-13,18-20H,3-5,7,10,14-17H2,1-2H3
InChIKeyXNEVNZMKDQLFSG-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.58
Rot. Bonds9

About methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate

methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate (PubChem CID 70152463) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate
PubChem CID70152463
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Namemethyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate
SMILESCCc1ccc(N2CCN(c3cccc(-c4nccs4)c3)CC2)cc1CCCCC(=O)OC
InChIInChI=1S/C27H33N3O2S/c1-3-21-11-12-25(19-22(21)7-4-5-10-26(31)32-2)30-16-14-29(15-17-30)24-9-6-8-23(20-24)27-28-13-18-33-27/h6,8-9,11-13,18-20H,3-5,7,10,14-17H2,1-2H3
InChIKeyXNEVNZMKDQLFSG-UHFFFAOYSA-N
XLogP5.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate?
The IUPAC name of methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate (CID 70152463) is methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate.
What is the SMILES notation for methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate?
The canonical SMILES for methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate is CCc1ccc(N2CCN(c3cccc(-c4nccs4)c3)CC2)cc1CCCCC(=O)OC.
What is the InChIKey of methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate?
The InChIKey is XNEVNZMKDQLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-3-21-11-12-25(19-22(21)7-4-5-10-26(31)32-2)30-16-14-29(15-17-30)24-9-6-8-23(20-24)27-28-13-18-33-27/h6,8-9,11-13,18-20H,3-5,7,10,14-17H2,1-2H3.
What are the key properties of methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate?
methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate has a molecular weight of 463.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-ethyl-5-[4-[3-(1,3-thiazol-2-yl)phenyl]piperazin-1-yl]phenyl]pentanoate is sourced from PubChem (CID 70152463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).