(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

C23H25N3O3S2 — CID 40795242

IUPAC(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)N4CCOCC4)c4ccccc4)o3)cc2C1
InChIInChI=1S/C23H25N3O3S2/c1-15-7-8-18-17(13-15)14-19(30-18)21-24-25-23(29-21)31-20(16-5-3-2-4-6-16)22(27)26-9-11-28-12-10-26/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1
InChIKeyHRUCAKPAZJDNIL-FOIQADDNSA-N
MW455.61 g/mol
LogP4.62
Rot. Bonds5

About (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 40795242) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID40795242
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)N4CCOCC4)c4ccccc4)o3)cc2C1
InChIInChI=1S/C23H25N3O3S2/c1-15-7-8-18-17(13-15)14-19(30-18)21-24-25-23(29-21)31-20(16-5-3-2-4-6-16)22(27)26-9-11-28-12-10-26/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1
InChIKeyHRUCAKPAZJDNIL-FOIQADDNSA-N
XLogP4.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone with MolForge

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Related Compounds

(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40795241
(2S)-N-cyclopentyl-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7421388
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7704885
(2S)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7705178
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7716020
2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 9337216
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11924768
(2S)-N-(2-methylpropylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25467258
N-(methylcarbamoyl)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40671243
(2S)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956183
(2R)-2-[[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8956186
N-(1,3-benzodioxol-5-yl)-2-[[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17398597

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (CID 40795242) is (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is C[C@@H]1CCc2sc(-c3nnc(S[C@@H](C(=O)N4CCOCC4)c4ccccc4)o3)cc2C1.
What is the InChIKey of (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is HRUCAKPAZJDNIL-FOIQADDNSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-15-7-8-18-17(13-15)14-19(30-18)21-24-25-23(29-21)31-20(16-5-3-2-4-6-16)22(27)26-9-11-28-12-10-26/h2-6,14-15,20H,7-13H2,1H3/t15-,20-/m1/s1.
What are the key properties of (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
(2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 455.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 40795242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).