[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H18ClN3O5S — CID 5037218

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O5S/c1-30(26,27)24-11-15-5-3-2-4-14(15)10-17(24)20(25)28-12-18-22-23-19(29-18)13-6-8-16(21)9-7-13/h2-9,17H,10-12H2,1H3
InChIKeyUEUVLHFBAASLRP-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.82
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 5037218) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID5037218
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O5S/c1-30(26,27)24-11-15-5-3-2-4-14(15)10-17(24)20(25)28-12-18-22-23-19(29-18)13-6-8-16(21)9-7-13/h2-9,17H,10-12H2,1H3
InChIKeyUEUVLHFBAASLRP-UHFFFAOYSA-N
XLogP2.82
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55480931
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41154787
[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2561732
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951211
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 42930705
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322159
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 5037218) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is UEUVLHFBAASLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-30(26,27)24-11-15-5-3-2-4-14(15)10-17(24)20(25)28-12-18-22-23-19(29-18)13-6-8-16(21)9-7-13/h2-9,17H,10-12H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 5037218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).