[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone

C22H25N3O2S2 — CID 52516268

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
SMILESCc1nnc(SCc2c(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)oc3ccccc23)s1
InChIInChI=1S/C22H25N3O2S2/c1-14-23-24-22(29-14)28-13-18-17-8-4-5-9-19(17)27-20(18)21(26)25-11-10-15-6-2-3-7-16(15)12-25/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyXQEGBCUDCYPUMG-HOTGVXAUSA-N
MW427.60 g/mol
LogP5.54
Rot. Bonds4

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone (PubChem CID 52516268) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
PubChem CID52516268
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
SMILESCc1nnc(SCc2c(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)oc3ccccc23)s1
InChIInChI=1S/C22H25N3O2S2/c1-14-23-24-22(29-14)28-13-18-17-8-4-5-9-19(17)27-20(18)21(26)25-11-10-15-6-2-3-7-16(15)12-25/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyXQEGBCUDCYPUMG-HOTGVXAUSA-N
XLogP5.54
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 56503416
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
CID 97017396
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 71880908
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
CID 60610176
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227
[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 25355482
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone (CID 52516268) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone is Cc1nnc(SCc2c(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)oc3ccccc23)s1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone?
The InChIKey is XQEGBCUDCYPUMG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-14-23-24-22(29-14)28-13-18-17-8-4-5-9-19(17)27-20(18)21(26)25-11-10-15-6-2-3-7-16(15)12-25/h4-5,8-9,15-16H,2-3,6-7,10-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone has a molecular weight of 427.60 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 52516268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).