4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole

C12H18ClN3S — CID 43408741

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC2CCCCC2C1
InChIInChI=1S/C12H18ClN3S/c13-12-11(14-15-17-12)8-16-6-5-9-3-1-2-4-10(9)7-16/h9-10H,1-8H2
InChIKeyLNVSGWZLTYQRTR-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.20
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole (PubChem CID 43408741) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole
PubChem CID43408741
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC2CCCCC2C1
InChIInChI=1S/C12H18ClN3S/c13-12-11(14-15-17-12)8-16-6-5-9-3-1-2-4-10(9)7-16/h9-10H,1-8H2
InChIKeyLNVSGWZLTYQRTR-UHFFFAOYSA-N
XLogP3.20
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole with MolForge

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Related Compounds

5-Chloro-4-[(3-methylpiperidin-1-yl)methyl]thiadiazole
CID 43408479
5-Chloro-4-[(3,5-dimethylpiperidin-1-yl)methyl]thiadiazole
CID 43408566
5-Chloro-4-[(4-methylpiperidin-1-yl)methyl]thiadiazole
CID 43408585
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-chlorothiadiazole
CID 43408894
5-Chloro-4-[(3-ethylpiperidin-1-yl)methyl]thiadiazole
CID 43431270
N-[(5-chlorothiadiazol-4-yl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 47013672
5-Chloro-4-[(2-cyclohexylpyrrolidin-1-yl)methyl]thiadiazole
CID 47054012
4-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
CID 51681854
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
CID 51681856
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
CID 51681858
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-chlorothiadiazole
CID 51681860
5-chloro-4-[[(2S)-2-cyclohexylpyrrolidin-1-yl]methyl]thiadiazole
CID 52288935

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole (CID 43408741) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole is Clc1snnc1CN1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole?
The InChIKey is LNVSGWZLTYQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c13-12-11(14-15-17-12)8-16-6-5-9-3-1-2-4-10(9)7-16/h9-10H,1-8H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole has a molecular weight of 271.82 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-5-chlorothiadiazole is sourced from PubChem (CID 43408741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).