[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone

C26H24N2OS — CID 69035982

IUPAC[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
SMILESCSc1ccccc1N1CCN(C(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIInChI=1S/C26H24N2OS/c1-30-25-13-6-5-12-24(25)27-16-18-28(19-17-27)26(29)23-11-7-10-22(20-23)15-14-21-8-3-2-4-9-21/h2-13,20H,16-19H2,1H3
InChIKeyBPIRWZCSJWXOEI-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.77
Rot. Bonds3

About [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone

[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone (PubChem CID 69035982) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
PubChem CID69035982
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
SMILESCSc1ccccc1N1CCN(C(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIInChI=1S/C26H24N2OS/c1-30-25-13-6-5-12-24(25)27-16-18-28(19-17-27)26(29)23-11-7-10-22(20-23)15-14-21-8-3-2-4-9-21/h2-13,20H,16-19H2,1H3
InChIKeyBPIRWZCSJWXOEI-UHFFFAOYSA-N
XLogP4.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-piperazin-1-ylmethanone
CID 143176382
N-(3-cyanophenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carbothioamide
CID 3309121
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
1-(2-methylsulfanylphenyl)pyrrolidine
CID 67751478
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-methylphenyl)-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077620
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone (CID 69035982) is [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone is CSc1ccccc1N1CCN(C(=O)c2cccc(C#Cc3ccccc3)c2)CC1.
What is the InChIKey of [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The InChIKey is BPIRWZCSJWXOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-30-25-13-6-5-12-24(25)27-16-18-28(19-17-27)26(29)23-11-7-10-22(20-23)15-14-21-8-3-2-4-9-21/h2-13,20H,16-19H2,1H3.
What are the key properties of [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone has a molecular weight of 412.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 69035982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).