(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone

C21H26N2OS — CID 166135522

IUPAC(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
SMILESCSc1ccc(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1
InChIInChI=1S/C21H26N2OS/c1-16(2)22-12-14-23(15-13-22)19-8-4-17(5-9-19)21(24)18-6-10-20(25-3)11-7-18/h4-11,16H,12-15H2,1-3H3
InChIKeyRUIFYVQAVRPOPU-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.17
Rot. Bonds5

About (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone

(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone (PubChem CID 166135522) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
PubChem CID166135522
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
SMILESCSc1ccc(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1
InChIInChI=1S/C21H26N2OS/c1-16(2)22-12-14-23(15-13-22)19-8-4-17(5-9-19)21(24)18-6-10-20(25-3)11-7-18/h4-11,16H,12-15H2,1-3H3
InChIKeyRUIFYVQAVRPOPU-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117466052
N-(2,4-difluorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732675
(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371187
2-[cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 122067321
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone (CID 166135522) is (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone is CSc1ccc(C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone?
The InChIKey is RUIFYVQAVRPOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16(2)22-12-14-23(15-13-22)19-8-4-17(5-9-19)21(24)18-6-10-20(25-3)11-7-18/h4-11,16H,12-15H2,1-3H3.
What are the key properties of (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone?
(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 166135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).