(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C29H23BrN2O2S — CID 99641087

IUPAC(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc([C@@H]2C[C@@]3(c4ccccc4)ON=C(c4cccc(Br)c4)N3c3ccccc3S2)cc1
InChIInChI=1S/C29H23BrN2O2S/c1-33-24-16-14-20(15-17-24)27-19-29(22-9-3-2-4-10-22)32(25-12-5-6-13-26(25)35-27)28(31-34-29)21-8-7-11-23(30)18-21/h2-18,27H,19H2,1H3/t27-,29-/m0/s1
InChIKeyPRPLQBDTTOLNKR-YTMVLYRLSA-N
MW543.49 g/mol
LogP7.75
Rot. Bonds4

About (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 99641087) has the molecular formula C29H23BrN2O2S and a molecular weight of 543.49 g/mol. Its IUPAC name is (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID99641087
Molecular FormulaC29H23BrN2O2S
Molecular Weight543.49 g/mol
Exact Mass542.07
IUPAC Name(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc([C@@H]2C[C@@]3(c4ccccc4)ON=C(c4cccc(Br)c4)N3c3ccccc3S2)cc1
InChIInChI=1S/C29H23BrN2O2S/c1-33-24-16-14-20(15-17-24)27-19-29(22-9-3-2-4-10-22)32(25-12-5-6-13-26(25)35-27)28(31-34-29)21-8-7-11-23(30)18-21/h2-18,27H,19H2,1H3/t27-,29-/m0/s1
InChIKeyPRPLQBDTTOLNKR-YTMVLYRLSA-N
XLogP7.75
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine with MolForge

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Related Compounds

ethyl 5-(4-chlorophenyl)-3a-(4-methoxyphenyl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine-1-carboxylate
CID 50900484
(4aR,6R)-4a-(4-methoxyphenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 98924650
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
2-[2-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488158
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 4145870
7-(3-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047158
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 40504768
2-[4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89058293
2-(4-methoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244691
2-(4-methoxyphenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
CID 14118925
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279

Frequently Asked Questions

What is the IUPAC name of (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 99641087) is (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.
What is the SMILES notation for (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc([C@@H]2C[C@@]3(c4ccccc4)ON=C(c4cccc(Br)c4)N3c3ccccc3S2)cc1.
What is the InChIKey of (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is PRPLQBDTTOLNKR-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H23BrN2O2S/c1-33-24-16-14-20(15-17-24)27-19-29(22-9-3-2-4-10-22)32(25-12-5-6-13-26(25)35-27)28(31-34-29)21-8-7-11-23(30)18-21/h2-18,27H,19H2,1H3/t27-,29-/m0/s1.
What are the key properties of (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
(3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 543.49 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S)-1-(3-bromophenyl)-5-(4-methoxyphenyl)-3a-phenyl-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 99641087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).