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

C9H14ClN3S — CID 80609323

IUPAC2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCC1CCCN(Cc2nnc(Cl)s2)C1
InChIInChI=1S/C9H14ClN3S/c1-7-3-2-4-13(5-7)6-8-11-12-9(10)14-8/h7H,2-6H2,1H3
InChIKeyWHOJOSIWUNWQJL-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.42
Rot. Bonds2

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

2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 80609323) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID80609323
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCC1CCCN(Cc2nnc(Cl)s2)C1
InChIInChI=1S/C9H14ClN3S/c1-7-3-2-4-13(5-7)6-8-11-12-9(10)14-8/h7H,2-6H2,1H3
InChIKeyWHOJOSIWUNWQJL-UHFFFAOYSA-N
XLogP2.42
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (CID 80609323) is 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is CC1CCCN(Cc2nnc(Cl)s2)C1.
What is the InChIKey of 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is WHOJOSIWUNWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c1-7-3-2-4-13(5-7)6-8-11-12-9(10)14-8/h7H,2-6H2,1H3.
What are the key properties of 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 231.75 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80609323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).