2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

C23H24N4OS — CID 56537337

IUPAC2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24N4OS/c1-18-7-5-6-10-20(18)29-17-22(28)27-15-13-26(14-16-27)21-11-12-24-23(25-21)19-8-3-2-4-9-19/h2-12H,13-17H2,1H3
InChIKeyUJOXRZWCCHTNPZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.89
Rot. Bonds5

About 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 56537337) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID56537337
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1ccccc1SCC(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H24N4OS/c1-18-7-5-6-10-20(18)29-17-22(28)27-15-13-26(14-16-27)21-11-12-24-23(25-21)19-8-3-2-4-9-19/h2-12H,13-17H2,1H3
InChIKeyUJOXRZWCCHTNPZ-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetic acid
CID 43521252
N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
CID 126803903
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 56537337) is 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1ccccc1SCC(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is UJOXRZWCCHTNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-18-7-5-6-10-20(18)29-17-22(28)27-15-13-26(14-16-27)21-11-12-24-23(25-21)19-8-3-2-4-9-19/h2-12H,13-17H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 404.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).