1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine

C25H24N2OS — CID 3909785

IUPAC1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2cccc(C(c3cc4ccccc4s3)N3CCNCC3)c2)cc1
InChIInChI=1S/C25H24N2OS/c1-2-9-21(10-3-1)28-22-11-6-8-20(17-22)25(27-15-13-26-14-16-27)24-18-19-7-4-5-12-23(19)29-24/h1-12,17-18,25-26H,13-16H2
InChIKeyWCMHUXSYRIPTGO-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.69
Rot. Bonds5

About 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine

1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine (PubChem CID 3909785) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
PubChem CID3909785
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2cccc(C(c3cc4ccccc4s3)N3CCNCC3)c2)cc1
InChIInChI=1S/C25H24N2OS/c1-2-9-21(10-3-1)28-22-11-6-8-20(17-22)25(27-15-13-26-14-16-27)24-18-19-7-4-5-12-23(19)29-24/h1-12,17-18,25-26H,13-16H2
InChIKeyWCMHUXSYRIPTGO-UHFFFAOYSA-N
XLogP5.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3878375
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
1-[1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 4214236
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3848563
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[1-benzothiophen-2-yl-(2-methoxyphenyl)methyl]piperazine
CID 3469669
1-[(2,4-dichlorophenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3597593
1-[1-benzothiophen-2-yl-(2,3-dichlorophenyl)methyl]piperazine
CID 3742114
1-[(R)-(4-phenoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279713
1-[1-benzothiophen-2-yl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3815031
1-[(1S)-3-fluoro-1-(3-phenoxyphenyl)propyl]piperazine;hydrochloride
CID 171163278
1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
CID 171305102

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine (CID 3909785) is 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine is c1ccc(Oc2cccc(C(c3cc4ccccc4s3)N3CCNCC3)c2)cc1.
What is the InChIKey of 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine?
The InChIKey is WCMHUXSYRIPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-2-9-21(10-3-1)28-22-11-6-8-20(17-22)25(27-15-13-26-14-16-27)24-18-19-7-4-5-12-23(19)29-24/h1-12,17-18,25-26H,13-16H2.
What are the key properties of 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine?
1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine has a molecular weight of 400.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3909785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).