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

C10H16ClN3S — CID 80610452

IUPAC2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCC1(C)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C10H16ClN3S/c1-10(2)3-5-14(6-4-10)7-8-12-13-9(11)15-8/h3-7H2,1-2H3
InChIKeyWBCRIZMMPQKNHW-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.81
Rot. Bonds2

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

2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 80610452) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID80610452
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCC1(C)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C10H16ClN3S/c1-10(2)3-5-14(6-4-10)7-8-12-13-9(11)15-8/h3-7H2,1-2H3
InChIKeyWBCRIZMMPQKNHW-UHFFFAOYSA-N
XLogP2.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (CID 80610452) is 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is CC1(C)CCN(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is WBCRIZMMPQKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-10(2)3-5-14(6-4-10)7-8-12-13-9(11)15-8/h3-7H2,1-2H3.
What are the key properties of 2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(4,4-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 2.81, 2 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-dimethylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).