[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C20H26N2OS — CID 17217267

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3csc(C(C)C)c3)CC2)c1C
InChIInChI=1S/C20H26N2OS/c1-14(2)19-12-17(13-24-19)20(23)22-10-8-21(9-11-22)18-7-5-6-15(3)16(18)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyALLMRKVQFMTUCV-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.45
Rot. Bonds3

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 17217267) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID17217267
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3csc(C(C)C)c3)CC2)c1C
InChIInChI=1S/C20H26N2OS/c1-14(2)19-12-17(13-24-19)20(23)22-10-8-21(9-11-22)18-7-5-6-15(3)16(18)4/h5-7,12-14H,8-11H2,1-4H3
InChIKeyALLMRKVQFMTUCV-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110648961
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 42160311

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 17217267) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is Cc1cccc(N2CCN(C(=O)c3csc(C(C)C)c3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is ALLMRKVQFMTUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-14(2)19-12-17(13-24-19)20(23)22-10-8-21(9-11-22)18-7-5-6-15(3)16(18)4/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 342.51 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 17217267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).