[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H19N3O5S — CID 39968668

IUPAC[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCOc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)NC(=O)CCS4)o2)cc1
InChIInChI=1S/C21H19N3O5S/c1-12(19-23-24-20(29-19)13-3-6-15(27-2)7-4-13)28-21(26)14-5-8-17-16(11-14)22-18(25)9-10-30-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyDKQZCNRMRNUJQQ-GFCCVEGCSA-N
MW425.47 g/mol
LogP4.10
Rot. Bonds5

About [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 39968668) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID39968668
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCOc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)NC(=O)CCS4)o2)cc1
InChIInChI=1S/C21H19N3O5S/c1-12(19-23-24-20(29-19)13-3-6-15(27-2)7-4-13)28-21(26)14-5-8-17-16(11-14)22-18(25)9-10-30-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)/t12-/m1/s1
InChIKeyDKQZCNRMRNUJQQ-GFCCVEGCSA-N
XLogP4.10
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
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[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
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[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1,3-benzothiazole-6-carboxylate
CID 18201347
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
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1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55392975
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
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[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 39968668) is [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)NC(=O)CCS4)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is DKQZCNRMRNUJQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-12(19-23-24-20(29-19)13-3-6-15(27-2)7-4-13)28-21(26)14-5-8-17-16(11-14)22-18(25)9-10-30-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)/t12-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 39968668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).