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

C12H21N3S — CID 131928480

IUPAC2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1CCCN(Cc2nnc(C)s2)CC1
InChIInChI=1S/C12H21N3S/c1-3-11-5-4-7-15(8-6-11)9-12-14-13-10(2)16-12/h11H,3-9H2,1-2H3
InChIKeyLAKMZANYDMVNTL-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.86
Rot. Bonds3

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

2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 131928480) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID131928480
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1CCCN(Cc2nnc(C)s2)CC1
InChIInChI=1S/C12H21N3S/c1-3-11-5-4-7-15(8-6-11)9-12-14-13-10(2)16-12/h11H,3-9H2,1-2H3
InChIKeyLAKMZANYDMVNTL-UHFFFAOYSA-N
XLogP2.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-[[(3R)-3-propoxypiperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125163722
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 127264806
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
CID 118773241
1,4-diethylazepane
CID 67522864
2-methyl-5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 118794125
2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118789054
2-[(3R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 124882253
2-methyl-5-[(4-phenylmethoxypiperidin-1-yl)methyl]-1,3,4-thiadiazole
CID 118782893
6-cyclopropyl-3-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941776
N-methyl-5-[(4-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 80608247
2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890
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-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole (CID 131928480) is 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole is CCC1CCCN(Cc2nnc(C)s2)CC1.
What is the InChIKey of 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is LAKMZANYDMVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-11-5-4-7-15(8-6-11)9-12-14-13-10(2)16-12/h11H,3-9H2,1-2H3.
What are the key properties of 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole?
2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 239.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 131928480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).