2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C14H18N4O2S2 — CID 118795800

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C14H18N4O2S2/c1-12-15-16-14(21-12)11-17-7-9-18(10-8-17)22(19,20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyZMYFDENDJBNHOE-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.35
Rot. Bonds4

About 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 118795800) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID118795800
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C14H18N4O2S2/c1-12-15-16-14(21-12)11-17-7-9-18(10-8-17)22(19,20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyZMYFDENDJBNHOE-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780877
2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118789054
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142213
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463840
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-(benzenesulfonyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208440
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100515994
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118779205

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 118795800) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is ZMYFDENDJBNHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-12-15-16-14(21-12)11-17-7-9-18(10-8-17)22(19,20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 338.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 118795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).