[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C24H26N4OS — CID 56537305

IUPAC[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCSCc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C24H26N4OS/c1-2-30-18-19-8-10-21(11-9-19)24(29)28-16-14-27(15-17-28)22-12-13-25-23(26-22)20-6-4-3-5-7-20/h3-13H,2,14-18H2,1H3
InChIKeyQOSLLSXVQLXIOF-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.36
Rot. Bonds6

About [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56537305) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56537305
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCSCc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C24H26N4OS/c1-2-30-18-19-8-10-21(11-9-19)24(29)28-16-14-27(15-17-28)22-12-13-25-23(26-22)20-6-4-3-5-7-20/h3-13H,2,14-18H2,1H3
InChIKeyQOSLLSXVQLXIOF-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[ethyl(methyl)amino]phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537250
2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55890411
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537558
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537246
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
CID 126803903

Frequently Asked Questions

What is the IUPAC name of [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56537305) is [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is CCSCc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QOSLLSXVQLXIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-2-30-18-19-8-10-21(11-9-19)24(29)28-16-14-27(15-17-28)22-12-13-25-23(26-22)20-6-4-3-5-7-20/h3-13H,2,14-18H2,1H3.
What are the key properties of [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 418.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).