N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C21H19F2N3O2S — CID 55845498

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1CCOc2ccccc2C1
InChIInChI=1S/C21H19F2N3O2S/c1-13(26-8-9-28-19-5-3-2-4-15(19)11-26)20(27)25-21-24-18(12-29-21)14-6-7-16(22)17(23)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,25,27)
InChIKeyFBMGZNDWQRMMJA-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.31
Rot. Bonds4

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 55845498) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID55845498
Molecular FormulaC21H19F2N3O2S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1CCOc2ccccc2C1
InChIInChI=1S/C21H19F2N3O2S/c1-13(26-8-9-28-19-5-3-2-4-15(19)11-26)20(27)25-21-24-18(12-29-21)14-6-7-16(22)17(23)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,25,27)
InChIKeyFBMGZNDWQRMMJA-UHFFFAOYSA-N
XLogP4.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 51574615
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 30736458
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 9204302
(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41081124
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] propanoate
CID 7851224
(2R)-2-(carbamoylamino)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 8801390
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119699050
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7891674
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55336741
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 46680342
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 75981896
[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 7775931

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 55845498) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is CC(C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)N1CCOc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is FBMGZNDWQRMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c1-13(26-8-9-28-19-5-3-2-4-15(19)11-26)20(27)25-21-24-18(12-29-21)14-6-7-16(22)17(23)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 415.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 55845498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).