(3S)-3-[[5-[5-morpholin-4-yl-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 153011635

IUPAC(3S)-3-[[5-[5-morpholin-4-yl-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(N2CCOCC2)s1)C(F)(F)F
InChIInChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-34-22(25(42-26)38-12-14-40-15-13-38)24-36-37-27(41-24)35-23-20(39)16-18-10-6-7-11-19(18)21(33-23)17-8-4-3-5-9-17/h3-11,23H,12-16H2,1-2H3,(H,35,37)/t23-/m1/s1
InChIKeyVAEDJSUXAJLXES-HSZRJFAPSA-N
MW596.64 g/mol
LogP5.27
Rot. Bonds6

About (3S)-3-[[5-[5-morpholin-4-yl-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-morpholin-4-yl-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 153011635) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is (3S)-3-[[5-[5-morpholin-4-yl-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-morpholin-4-yl-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 CID153011635
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name(3S)-3-[[5-[5-morpholin-4-yl-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(N2CCOCC2)s1)C(F)(F)F
InChIInChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-34-22(25(42-26)38-12-14-40-15-13-38)24-36-37-27(41-24)35-23-20(39)16-18-10-6-7-11-19(18)21(33-23)17-8-4-3-5-9-17/h3-11,23H,12-16H2,1-2H3,(H,35,37)/t23-/m1/s1
InChIKeyVAEDJSUXAJLXES-HSZRJFAPSA-N
XLogP5.27
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-morpholin-4-yl-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

(3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146807945
3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147823128
3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147972764
(3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148511586
4-[3-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)thiophen-2-yl]morpholin-3-one
CID 148796503
(3S)-3-[[5-(3-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238917
(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153059610
(3S)-3-[[5-(5-bromo-3-morpholin-4-ylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148833116
(3S)-3-[[5-(5-fluoro-2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627615
(3S)-3-[[5-(2-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159238919
(3S)-3-[[5-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627613

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-morpholin-4-yl-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-morpholin-4-yl-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 153011635) is (3S)-3-[[5-[5-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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(N2CCOCC2)s1)C(F)(F)F.
What is the InChIKey of (3S)-3-[[5-[5-morpholin-4-yl-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 VAEDJSUXAJLXES-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-28(2,29(30,31)32)26-34-22(25(42-26)38-12-14-40-15-13-38)24-36-37-27(41-24)35-23-20(39)16-18-10-6-7-11-19(18)21(33-23)17-8-4-3-5-9-17/h3-11,23H,12-16H2,1-2H3,(H,35,37)/t23-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-morpholin-4-yl-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-morpholin-4-yl-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 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-morpholin-4-yl-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 153011635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).