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

C27H23F3N6O3S — CID 147734305

IUPAC(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOCC1(Nc2sc(C(F)(F)F)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
InChIInChI=1S/C27H23F3N6O3S/c1-38-14-26(11-12-26)34-23-20(32-24(40-23)27(28,29)30)22-35-36-25(39-22)33-21-18(37)13-16-9-5-6-10-17(16)19(31-21)15-7-3-2-4-8-15/h2-10,21,34H,11-14H2,1H3,(H,33,36)/t21-/m1/s1
InChIKeyGZAYNVXPIUOOEG-OAQYLSRUSA-N
MW568.58 g/mol
LogP5.20
Rot. Bonds8

About (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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 147734305) has the molecular formula C27H23F3N6O3S and a molecular weight of 568.58 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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 CID147734305
Molecular FormulaC27H23F3N6O3S
Molecular Weight568.58 g/mol
Exact Mass568.15
IUPAC Name(3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOCC1(Nc2sc(C(F)(F)F)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
InChIInChI=1S/C27H23F3N6O3S/c1-38-14-26(11-12-26)34-23-20(32-24(40-23)27(28,29)30)22-35-36-25(39-22)33-21-18(37)13-16-9-5-6-10-17(16)19(31-21)15-7-3-2-4-8-15/h2-10,21,34H,11-14H2,1H3,(H,33,36)/t21-/m1/s1
InChIKeyGZAYNVXPIUOOEG-OAQYLSRUSA-N
XLogP5.20
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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 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 473
CID 134461657
US11390631, Example 474
CID 134461670
US11390631, Example 475
CID 134461697
US11390631, Example 484
CID 134461721
US11390631, Example 457
CID 134461437
US11390631, Example 487
CID 134461464
US11390631, Example 456
CID 134461665

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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 147734305) is (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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 COCC1(Nc2sc(C(F)(F)F)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1.
What is the InChIKey of (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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 GZAYNVXPIUOOEG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23F3N6O3S/c1-38-14-26(11-12-26)34-23-20(32-24(40-23)27(28,29)30)22-35-36-25(39-22)33-21-18(37)13-16-9-5-6-10-17(16)19(31-21)15-7-3-2-4-8-15/h2-10,21,34H,11-14H2,1H3,(H,33,36)/t21-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[[1-(methoxymethyl)cyclopropyl]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-[[1-(methoxymethyl)cyclopropyl]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 568.58 g/mol, XLogP of 5.20, 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-[[1-(methoxymethyl)cyclopropyl]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 147734305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).