1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C24H26N4OS — CID 2952772

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C24H26N4OS/c1-19-12-13-25-24(26-19)30-18-22(29)27-14-16-28(17-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,23H,14-18H2,1H3
InChIKeyXNYXXRJESMAJLQ-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2952772) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID2952772
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C24H26N4OS/c1-19-12-13-25-24(26-19)30-18-22(29)27-14-16-28(17-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,23H,14-18H2,1H3
InChIKeyXNYXXRJESMAJLQ-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 2952772) is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is XNYXXRJESMAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-19-12-13-25-24(26-19)30-18-22(29)27-14-16-28(17-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,23H,14-18H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 418.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2952772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).