1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C18H23N3O2S — CID 31107565

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H23N3O2S/c22-17(21-10-9-13-4-1-2-5-14(13)12-21)8-7-16-19-18(20-23-16)15-6-3-11-24-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14-/m0/s1
InChIKeySMPFVJKCMAMMQN-KBPBESRZSA-N
MW345.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 31107565) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID31107565
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H23N3O2S/c22-17(21-10-9-13-4-1-2-5-14(13)12-21)8-7-16-19-18(20-23-16)15-6-3-11-24-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14-/m0/s1
InChIKeySMPFVJKCMAMMQN-KBPBESRZSA-N
XLogP3.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9225619
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107443
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107442
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9225773
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354596
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120815183
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 119137745
1-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 92606131
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356502

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 31107565) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2cccs2)no1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is SMPFVJKCMAMMQN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17(21-10-9-13-4-1-2-5-14(13)12-21)8-7-16-19-18(20-23-16)15-6-3-11-24-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2/t13-,14-/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 345.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 31107565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).