1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine

C28H30N2OS — CID 10694515

IUPAC1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine
SMILESc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2OS/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)31-20-19-29-15-17-30(18-16-29)22-26-21-25-13-7-8-14-27(25)32-26/h1-14,21,28H,15-20,22H2
InChIKeyOFISADYWEOBLPB-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.83
Rot. Bonds8

About 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine

1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine (PubChem CID 10694515) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine
PubChem CID10694515
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC Name1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine
SMILESc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2OS/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)31-20-19-29-15-17-30(18-16-29)22-26-21-25-13-7-8-14-27(25)32-26/h1-14,21,28H,15-20,22H2
InChIKeyOFISADYWEOBLPB-UHFFFAOYSA-N
XLogP5.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine?
The IUPAC name of 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine (CID 10694515) is 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine is c1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine?
The InChIKey is OFISADYWEOBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-3-9-23(10-4-1)28(24-11-5-2-6-12-24)31-20-19-29-15-17-30(18-16-29)22-26-21-25-13-7-8-14-27(25)32-26/h1-14,21,28H,15-20,22H2.
What are the key properties of 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine?
1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine has a molecular weight of 442.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-4-(1-benzothiophen-2-ylmethyl)piperazine is sourced from PubChem (CID 10694515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).