2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H27N3O4S — CID 46608353

IUPAC2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CCCCC3)o1)CC2
InChIInChI=1S/C21H27N3O4S/c1-26-17-10-15-8-9-24(12-16(15)11-18(17)27-2)19(25)13-29-21-23-22-20(28-21)14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCPKFWVWAKKJBIF-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.81
Rot. Bonds6

About 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 46608353) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID46608353
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CCCCC3)o1)CC2
InChIInChI=1S/C21H27N3O4S/c1-26-17-10-15-8-9-24(12-16(15)11-18(17)27-2)19(25)13-29-21-23-22-20(28-21)14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCPKFWVWAKKJBIF-UHFFFAOYSA-N
XLogP3.81
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 51322495
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17427664
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 34533074
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8510841
1-(3-chloro-4-methoxyphenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 8506030
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55401442
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113116381
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 46608353) is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CCCCC3)o1)CC2.
What is the InChIKey of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CPKFWVWAKKJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-26-17-10-15-8-9-24(12-16(15)11-18(17)27-2)19(25)13-29-21-23-22-20(28-21)14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 417.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 46608353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).