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

C26H23F3N6O3S — CID 148758515

IUPAC(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C26H23F3N6O3S/c1-14(13-37-2)30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t14-,21-/m1/s1
InChIKeyOGBVDIYTVPIHTA-SPLOXXLWSA-N
MW556.57 g/mol
LogP5.06
Rot. Bonds8

About (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148758515) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID148758515
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C26H23F3N6O3S/c1-14(13-37-2)30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t14-,21-/m1/s1
InChIKeyOGBVDIYTVPIHTA-SPLOXXLWSA-N
XLogP5.06
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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 427
CID 134461240
US11390631, Example 407
CID 134461276
US11390631, Example 428
CID 134461364
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 484
CID 134461721

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 148758515) is (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is COC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is OGBVDIYTVPIHTA-SPLOXXLWSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-14(13-37-2)30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t14-,21-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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 556.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-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 148758515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).