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

C24H27N4OS+ — CID 7476926

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[NH+](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/p+1
InChIKeyXNYXXRJESMAJLQ-UHFFFAOYSA-O
MW419.57 g/mol
LogP2.39
Rot. Bonds6

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

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 7476926) has the molecular formula C24H27N4OS+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID7476926
Molecular FormulaC24H27N4OS+
Molecular Weight419.57 g/mol
Exact Mass419.19
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CC[NH+](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/p+1
InChIKeyXNYXXRJESMAJLQ-UHFFFAOYSA-O
XLogP2.39
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone with MolForge

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Related Compounds

1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1129341
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950462
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
CID 55241697
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 7476926) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is XNYXXRJESMAJLQ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 419.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 7476926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).