(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C31H27F3N6O3S — CID 149305109

IUPAC(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CCC3)sc2N2CCO[C@H]3C[C@H]32)o1
InChIInChI=1S/C31H27F3N6O3S/c32-31(33,34)30(11-6-12-30)28-36-24(27(44-28)40-13-14-42-22-16-20(22)40)26-38-39-29(43-26)37-25-21(41)15-18-9-4-5-10-19(18)23(35-25)17-7-2-1-3-8-17/h1-5,7-10,20,22,25H,6,11-16H2,(H,37,39)/t20-,22+,25-/m1/s1
InChIKeyXXMZWJWEZDLBGH-JLRUASKGSA-N
MW620.66 g/mol
LogP5.56
Rot. Bonds6

About (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 149305109) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID149305109
Molecular FormulaC31H27F3N6O3S
Molecular Weight620.66 g/mol
Exact Mass620.18
IUPAC Name(3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CCC3)sc2N2CCO[C@H]3C[C@H]32)o1
InChIInChI=1S/C31H27F3N6O3S/c32-31(33,34)30(11-6-12-30)28-36-24(27(44-28)40-13-14-42-22-16-20(22)40)26-38-39-29(43-26)37-25-21(41)15-18-9-4-5-10-19(18)23(35-25)17-7-2-1-3-8-17/h1-5,7-10,20,22,25H,6,11-16H2,(H,37,39)/t20-,22+,25-/m1/s1
InChIKeyXXMZWJWEZDLBGH-JLRUASKGSA-N
XLogP5.56
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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 460
CID 134461570
US11390631, Example 339
CID 134461634
US11390631, Example 490
CID 134461647
US11390631, Example 484
CID 134461721
US11390631, Example 487
CID 134461464
US11390631, Example 485
CID 134461724
US11390631, Example 486
CID 146406982
US11390631, Example 478
CID 134461457
US12268694, Example 454
CID 134461518
US12268694, Example 427
CID 147954521
(3S)-3-[[5-[2-(difluoromethyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 149305109) is (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(C(F)(F)F)CCC3)sc2N2CCO[C@H]3C[C@H]32)o1.
What is the InChIKey of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is XXMZWJWEZDLBGH-JLRUASKGSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c32-31(33,34)30(11-6-12-30)28-36-24(27(44-28)40-13-14-42-22-16-20(22)40)26-38-39-29(43-26)37-25-21(41)15-18-9-4-5-10-19(18)23(35-25)17-7-2-1-3-8-17/h1-5,7-10,20,22,25H,6,11-16H2,(H,37,39)/t20-,22+,25-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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 620.66 g/mol, XLogP of 5.56, 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-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]-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 149305109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).