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

C12H20ClN3S — CID 80609538

IUPAC2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC1(CC)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H20ClN3S/c1-3-12(4-2)5-7-16(8-6-12)9-10-14-15-11(13)17-10/h3-9H2,1-2H3
InChIKeyACDGJYROXXJRQP-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.59
Rot. Bonds4

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

2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 80609538) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID80609538
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC1(CC)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H20ClN3S/c1-3-12(4-2)5-7-16(8-6-12)9-10-14-15-11(13)17-10/h3-9H2,1-2H3
InChIKeyACDGJYROXXJRQP-UHFFFAOYSA-N
XLogP3.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[(4,4-diethylpiperidin-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (CID 80609538) is 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is CCC1(CC)CCN(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is ACDGJYROXXJRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-3-12(4-2)5-7-16(8-6-12)9-10-14-15-11(13)17-10/h3-9H2,1-2H3.
What are the key properties of 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 273.83 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4,4-diethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80609538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).