1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

C27H33FN2OS — CID 4742803

IUPAC1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILESCc1ccsc1C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2OS/c1-22-13-21-32-27(22)26(24-9-11-25(28)12-10-24)31-20-19-30-17-15-29(16-18-30)14-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-13,21,26H,5,8,14-20H2,1H3
InChIKeyOSRBCQZWRLLPSB-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.55
Rot. Bonds10

About 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine (PubChem CID 4742803) has the molecular formula C27H33FN2OS and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
PubChem CID4742803
Molecular FormulaC27H33FN2OS
Molecular Weight452.64 g/mol
Exact Mass452.23
IUPAC Name1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
SMILESCc1ccsc1C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN2OS/c1-22-13-21-32-27(22)26(24-9-11-25(28)12-10-24)31-20-19-30-17-15-29(16-18-30)14-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-13,21,26H,5,8,14-20H2,1H3
InChIKeyOSRBCQZWRLLPSB-UHFFFAOYSA-N
XLogP5.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine (CID 4742803) is 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine is Cc1ccsc1C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is OSRBCQZWRLLPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2OS/c1-22-13-21-32-27(22)26(24-9-11-25(28)12-10-24)31-20-19-30-17-15-29(16-18-30)14-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-13,21,26H,5,8,14-20H2,1H3.
What are the key properties of 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine?
1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 452.64 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)-(3-methylthiophen-2-yl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 4742803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).