(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H27F3N6O3S — CID 147786355

IUPAC(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N[C@@H]2CCOC2)s1)C(F)(F)F
InChIInChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-35-22(25(42-26)33-18-12-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-10-6-7-11-19(17)21(34-23)16-8-4-3-5-9-16/h3-11,18,23,33H,12-15H2,1-2H3,(H,36,38)/t18-,23-/m1/s1
InChIKeyHITMEBOQDMGJGX-WZONZLPQSA-N
MW596.64 g/mol
LogP5.63
Rot. Bonds7

About (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147786355) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID147786355
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N[C@@H]2CCOC2)s1)C(F)(F)F
InChIInChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-35-22(25(42-26)33-18-12-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-10-6-7-11-19(17)21(34-23)16-8-4-3-5-9-16/h3-11,18,23,33H,12-15H2,1-2H3,(H,36,38)/t18-,23-/m1/s1
InChIKeyHITMEBOQDMGJGX-WZONZLPQSA-N
XLogP5.63
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Related Compounds

US11390631, Example 407
CID 134461276
US11390631, Example 452
CID 134461409
US11390631, Example 451
CID 134461529
US11390631, Example 460
CID 134461570
US11390631, Example 339
CID 134461634
US11390631, Example 490
CID 134461647
US11390631, Example 473
CID 134461657
US11390631, Example 474
CID 134461670
US11390631, Example 475
CID 134461697
US11390631, Example 457
CID 134461437
US11390631, Example 456
CID 134461665
US12268694, Example 454
CID 134461518

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 147786355) is (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC(C)(c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N[C@@H]2CCOC2)s1)C(F)(F)F.
What is the InChIKey of (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is HITMEBOQDMGJGX-WZONZLPQSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-35-22(25(42-26)33-18-12-13-40-15-18)24-37-38-27(41-24)36-23-20(39)14-17-10-6-7-11-19(17)21(34-23)16-8-4-3-5-9-16/h3-11,18,23,33H,12-15H2,1-2H3,(H,36,38)/t18-,23-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 596.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[[(3R)-oxolan-3-yl]amino]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147786355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).