(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone

C26H24N2OS — CID 2810326

IUPAC(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18H2
InChIKeyJKRXUZDQJHZIFI-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.45
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone (PubChem CID 2810326) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone
PubChem CID2810326
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18H2
InChIKeyJKRXUZDQJHZIFI-UHFFFAOYSA-N
XLogP5.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone (CID 2810326) is (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone is O=C(c1cc2ccccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone?
The InChIKey is JKRXUZDQJHZIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c29-26(24-19-22-13-7-8-14-23(22)30-24)28-17-15-27(16-18-28)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25H,15-18H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2810326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).