(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C20H19N3O3S — CID 29131182

IUPAC(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(Cc2nnc(S[C@@H]3CCc4ccccc4NC3=O)o2)cc1
InChIInChI=1S/C20H19N3O3S/c1-25-15-9-6-13(7-10-15)12-18-22-23-20(26-18)27-17-11-8-14-4-2-3-5-16(14)21-19(17)24/h2-7,9-10,17H,8,11-12H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyUDKGDFHRUDYLDF-QGZVFWFLSA-N
MW381.46 g/mol
LogP3.71
Rot. Bonds5

About (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 29131182) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID29131182
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(Cc2nnc(S[C@@H]3CCc4ccccc4NC3=O)o2)cc1
InChIInChI=1S/C20H19N3O3S/c1-25-15-9-6-13(7-10-15)12-18-22-23-20(26-18)27-17-11-8-14-4-2-3-5-16(14)21-19(17)24/h2-7,9-10,17H,8,11-12H2,1H3,(H,21,24)/t17-/m1/s1
InChIKeyUDKGDFHRUDYLDF-QGZVFWFLSA-N
XLogP3.71
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29127081
(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137283
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495
(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99824408
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 30833869
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 29131182) is (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc(Cc2nnc(S[C@@H]3CCc4ccccc4NC3=O)o2)cc1.
What is the InChIKey of (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UDKGDFHRUDYLDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-15-9-6-13(7-10-15)12-18-22-23-20(26-18)27-17-11-8-14-4-2-3-5-16(14)21-19(17)24/h2-7,9-10,17H,8,11-12H2,1H3,(H,21,24)/t17-/m1/s1.
What are the key properties of (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 381.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 29131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).