2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine

C21H20ClN3O4S — CID 17439346

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
SMILESClc1ccccc1CN1CCOC(CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C21H20ClN3O4S/c22-17-4-2-1-3-15(17)10-25-7-8-26-16(11-25)12-30-21-24-23-20(29-21)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,16H,7-8,10-13H2
InChIKeyRRSJFUMAXNRVOJ-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.11
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine (PubChem CID 17439346) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
PubChem CID17439346
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
SMILESClc1ccccc1CN1CCOC(CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C21H20ClN3O4S/c22-17-4-2-1-3-15(17)10-25-7-8-26-16(11-25)12-30-21-24-23-20(29-21)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,16H,7-8,10-13H2
InChIKeyRRSJFUMAXNRVOJ-UHFFFAOYSA-N
XLogP4.11
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 2565296
2-(1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 4780519
(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9373218
(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 8523033
(2S)-4-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)morpholine
CID 9373413
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208
(2S)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9464756
(2R)-4-[(2-chlorophenyl)methyl]-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]morpholine
CID 25482533
1-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 125143071
(2R)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 26624466
(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8528983
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine (CID 17439346) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine is Clc1ccccc1CN1CCOC(CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine?
The InChIKey is RRSJFUMAXNRVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c22-17-4-2-1-3-15(17)10-25-7-8-26-16(11-25)12-30-21-24-23-20(29-21)14-5-6-18-19(9-14)28-13-27-18/h1-6,9,16H,7-8,10-13H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine has a molecular weight of 445.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine is sourced from PubChem (CID 17439346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).