2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide

C26H29N3OS — CID 4654823

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3OS/c1-31-24-15-9-8-14-23(24)27-25(30)20-28-16-18-29(19-17-28)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-20H2,1H3,(H,27,30)
InChIKeyAOOLIEBXTMJHRV-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.75
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 4654823) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID4654823
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3OS/c1-31-24-15-9-8-14-23(24)27-25(30)20-28-16-18-29(19-17-28)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-20H2,1H3,(H,27,30)
InChIKeyAOOLIEBXTMJHRV-UHFFFAOYSA-N
XLogP4.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide (CID 4654823) is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is AOOLIEBXTMJHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-31-24-15-9-8-14-23(24)27-25(30)20-28-16-18-29(19-17-28)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-20H2,1H3,(H,27,30).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 431.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 4654823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).