3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol

C30H34N2OS — CID 44602618

IUPAC3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol
SMILESCC(C(O)c1csc2ccccc12)C(C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N2OS/c1-22(30(33)27-21-34-28-16-10-9-15-26(27)28)23(2)31-17-19-32(20-18-31)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,21-23,29-30,33H,17-20H2,1-2H3
InChIKeyXPOGDQBZASMKFB-UHFFFAOYSA-N
MW470.68 g/mol
LogP6.37
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol

3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol (PubChem CID 44602618) has the molecular formula C30H34N2OS and a molecular weight of 470.68 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol
PubChem CID44602618
Molecular FormulaC30H34N2OS
Molecular Weight470.68 g/mol
Exact Mass470.24
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol
SMILESCC(C(O)c1csc2ccccc12)C(C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N2OS/c1-22(30(33)27-21-34-28-16-10-9-15-26(27)28)23(2)31-17-19-32(20-18-31)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,21-23,29-30,33H,17-20H2,1-2H3
InChIKeyXPOGDQBZASMKFB-UHFFFAOYSA-N
XLogP6.37
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
CID 44602678
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
(2R)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 97204222
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]piperazine
CID 3286805
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-benzhydryl-4-methylpiperazine
CID 6726
1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943
(1R,2R)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol
CID 11830572
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3935923
3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528537

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol (CID 44602618) is 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol is CC(C(O)c1csc2ccccc12)C(C)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol?
The InChIKey is XPOGDQBZASMKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2OS/c1-22(30(33)27-21-34-28-16-10-9-15-26(27)28)23(2)31-17-19-32(20-18-31)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,21-23,29-30,33H,17-20H2,1-2H3.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol?
3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol has a molecular weight of 470.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-1-(1-benzothiophen-3-yl)-2-methylbutan-1-ol is sourced from PubChem (CID 44602618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).