2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole

C16H16ClN5OS — CID 95279393

IUPAC2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc([C@H]2Cc3ccccc3CN2Cc2nnsc2Cl)o1
InChIInChI=1S/C16H16ClN5OS/c1-2-14-19-20-16(23-14)13-7-10-5-3-4-6-11(10)8-22(13)9-12-15(17)24-21-18-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyDQVMTYNCSRLWPJ-CYBMUJFWSA-N
MW361.86 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole

2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 95279393) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
PubChem CID95279393
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc([C@H]2Cc3ccccc3CN2Cc2nnsc2Cl)o1
InChIInChI=1S/C16H16ClN5OS/c1-2-14-19-20-16(23-14)13-7-10-5-3-4-6-11(10)8-22(13)9-12-15(17)24-21-18-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyDQVMTYNCSRLWPJ-CYBMUJFWSA-N
XLogP3.44
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 51085970
2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
CID 52537868
2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 96997094
2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
CID 51085966
3-[(2S)-1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-1,2,4-oxadiazole
CID 95766227
2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 51085957
2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 126787316
2-[[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidin-4-amine
CID 124575977
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 87011107
2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 52538083
2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 129403045
5-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]thiadiazole
CID 36839160

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole (CID 95279393) is 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc([C@H]2Cc3ccccc3CN2Cc2nnsc2Cl)o1.
What is the InChIKey of 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is DQVMTYNCSRLWPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-2-14-19-20-16(23-14)13-7-10-5-3-4-6-11(10)8-22(13)9-12-15(17)24-21-18-12/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 361.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 95279393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).