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

C18H28N4S — CID 118779205

IUPAC2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)s1
InChIInChI=1S/C18H28N4S/c1-12-19-20-17(23-12)11-21-2-4-22(5-3-21)18-15-7-13-6-14(9-15)10-16(18)8-13/h13-16,18H,2-11H2,1H3
InChIKeyIGYJURVMHQIBCZ-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.79
Rot. Bonds3

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

2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 118779205) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID118779205
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)s1
InChIInChI=1S/C18H28N4S/c1-12-19-20-17(23-12)11-21-2-4-22(5-3-21)18-15-7-13-6-14(9-15)10-16(18)8-13/h13-16,18H,2-11H2,1H3
InChIKeyIGYJURVMHQIBCZ-UHFFFAOYSA-N
XLogP2.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890
2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118789054
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118795800
1-(2-adamantyl)-4-ethylpiperazine
CID 783904
2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
CID 131928480
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
CID 118773241
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882
2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 118794125
1-(2-adamantyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 997983
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
2-chloro-5-[(4-cyclopropylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 80610856
2-methyl-5-[(4-phenylmethoxypiperidin-1-yl)methyl]-1,3,4-thiadiazole
CID 118782893

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 118779205) is 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)s1.
What is the InChIKey of 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is IGYJURVMHQIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-12-19-20-17(23-12)11-21-2-4-22(5-3-21)18-15-7-13-6-14(9-15)10-16(18)8-13/h13-16,18H,2-11H2,1H3.
What are the key properties of 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 332.52 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-adamantyl)piperazin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 118779205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).