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

C8H12ClN3S — CID 130815414

IUPAC3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole
SMILESClC1CCCN(Cc2cnsn2)C1
InChIInChI=1S/C8H12ClN3S/c9-7-2-1-3-12(5-7)6-8-4-10-13-11-8/h4,7H,1-3,5-6H2
InChIKeyPKSUWPGARLXNTA-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.74
Rot. Bonds2

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

3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole (PubChem CID 130815414) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole
PubChem CID130815414
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole
SMILESClC1CCCN(Cc2cnsn2)C1
InChIInChI=1S/C8H12ClN3S/c9-7-2-1-3-12(5-7)6-8-4-10-13-11-8/h4,7H,1-3,5-6H2
InChIKeyPKSUWPGARLXNTA-UHFFFAOYSA-N
XLogP1.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
CID 130942599
2-[(3-chloropiperidin-1-yl)methyl]pyridine
CID 63386992
3-chloro-1-[(4-ethylphenyl)methyl]piperidine
CID 63386785
3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole
CID 130942598
2-[(3-chloropiperidin-1-yl)methyl]quinoline
CID 63387139
3-chloro-1-[(1-cyclohexylpyrazol-3-yl)methyl]piperidine
CID 64779699
2-[(3-chloropiperidin-1-yl)methyl]-6-methoxypyridine
CID 63984943
3-chloro-1-(naphthalen-1-ylmethyl)piperidine
CID 55182607
3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
4-[(3-chloropiperidin-1-yl)methyl]quinoline
CID 79240792
3-chloro-1-[(2,5-difluorophenyl)methyl]piperidine
CID 63386784

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole (CID 130815414) is 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole is ClC1CCCN(Cc2cnsn2)C1.
What is the InChIKey of 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole?
The InChIKey is PKSUWPGARLXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c9-7-2-1-3-12(5-7)6-8-4-10-13-11-8/h4,7H,1-3,5-6H2.
What are the key properties of 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole?
3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole has a molecular weight of 217.72 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).