3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole

C12H22N4O2S2 — CID 75374151

IUPAC3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCCCCCS(=O)(=O)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-4-5-10-20(17,18)16-8-6-15(7-9-16)12-13-11(2)14-19-12/h3-10H2,1-2H3
InChIKeyADQODLYTSOWVIF-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.49
Rot. Bonds6

About 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole

3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (PubChem CID 75374151) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
PubChem CID75374151
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCCCCCS(=O)(=O)N1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-4-5-10-20(17,18)16-8-6-15(7-9-16)12-13-11(2)14-19-12/h3-10H2,1-2H3
InChIKeyADQODLYTSOWVIF-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-thiazinane 1,1-dioxide
CID 71858349
2,2-Dimethyl-4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-thiazinane 1,1-dioxide
CID 71854939
N-methyl-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]ethanesulfonamide
CID 71976614
3-Methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 71979076
(3S)-3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 97085817
5-(4-Methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 136538526
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethanesulfonamide
CID 137922015
4-[3-(Methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]thiomorpholine
CID 143035852
N,N-diethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-sulfonamide
CID 56795620
3-[4-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 71913831
3-Methyl-5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 71924726
4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 71971599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (CID 75374151) is 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is CCCCCS(=O)(=O)N1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The InChIKey is ADQODLYTSOWVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-3-4-5-10-20(17,18)16-8-6-15(7-9-16)12-13-11(2)14-19-12/h3-10H2,1-2H3.
What are the key properties of 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole has a molecular weight of 318.47 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 75374151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).