2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C16H25N3O2S — CID 51359896

IUPAC2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CC(N3CCN(C)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C16H25N3O2S/c1-14-3-5-15(6-4-14)11-19-12-16(13-22(19,20)21)18-9-7-17(2)8-10-18/h3-6,16H,7-13H2,1-2H3
InChIKeyQQRKNXJCIXQNNI-UHFFFAOYSA-N
MW323.46 g/mol
LogP0.76
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359896) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359896
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CC(N3CCN(C)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C16H25N3O2S/c1-14-3-5-15(6-4-14)11-19-12-16(13-22(19,20)21)18-9-7-17(2)8-10-18/h3-6,16H,7-13H2,1-2H3
InChIKeyQQRKNXJCIXQNNI-UHFFFAOYSA-N
XLogP0.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Benzyl-4-piperidinyl)-4-(methylsulfonyl)piperazine
CID 878477
4-[(4-Methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2815708
2-(2-Phenylethyl)-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360667
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-Benzyl-4-(benzylsulfonyl)piperazine
CID 669283
1-(4-Methyl-cyclohexyl)-4-phenylmethanesulfonyl-piperazine
CID 1151775
1-(Ethylsulfonyl)-4-(4-phenylbutan-2-yl)piperazine
CID 2902684
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
1-[(3-Methylphenyl)methyl]-4-[(phenylmethyl)sulfonyl]piperazine
CID 8163021
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
1-Benzyl-4-[(3-methylbenzyl)sulfonyl]piperazine
CID 17741443

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51359896) is 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is Cc1ccc(CN2CC(N3CCN(C)CC3)CS2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is QQRKNXJCIXQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-14-3-5-15(6-4-14)11-19-12-16(13-22(19,20)21)18-9-7-17(2)8-10-18/h3-6,16H,7-13H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 323.46 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).