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

C28H26N6O3S — CID 138620405

IUPAC3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2nc(C3CC3)sc2N2CCOCC2)o1
InChIInChI=1S/C28H26N6O3S/c35-24-22(16-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)29-24)30-28-33-32-25(37-28)23-27(34-12-14-36-15-13-34)38-26(31-23)18-10-11-18/h1-9,16,18,22H,10-15H2,(H,29,35)(H,30,33)
InChIKeySYYIMZAKHPAWDT-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.77
Rot. Bonds6

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

3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (PubChem CID 138620405) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
PubChem CID138620405
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2nc(C3CC3)sc2N2CCOCC2)o1
InChIInChI=1S/C28H26N6O3S/c35-24-22(16-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)29-24)30-28-33-32-25(37-28)23-27(34-12-14-36-15-13-34)38-26(31-23)18-10-11-18/h1-9,16,18,22H,10-15H2,(H,29,35)(H,30,33)
InChIKeySYYIMZAKHPAWDT-UHFFFAOYSA-N
XLogP4.77
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one with MolForge

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Related Compounds

3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
CID 142590862
3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane
CID 142590861
(3S)-3-[[5-[2-(1-methylcyclopropyl)-5-[(1S,6R)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
CID 154992071
(3S)-3-[[5-(2-methoxy-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 176511579
3-[[5-[2-(1-methylcyclobutyl)-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 145236557
(3S)-3-[[5-(5-morpholin-4-ylthiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461275
ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552812
ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-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 142552900
(3S)-3-[[5-(2-methyl-5-morpholin-4-yl-1,3-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461485
3-[[5-(3-morpholin-4-ylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461214
4-[4-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]morpholin-3-one
CID 134461561
3-[[5-(6-fluoro-2-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 126482472

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?
The IUPAC name of 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (CID 138620405) is 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?
The canonical SMILES for 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2nc(C3CC3)sc2N2CCOCC2)o1.
What is the InChIKey of 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?
The InChIKey is SYYIMZAKHPAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c35-24-22(16-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)29-24)30-28-33-32-25(37-28)23-27(34-12-14-36-15-13-34)38-26(31-23)18-10-11-18/h1-9,16,18,22H,10-15H2,(H,29,35)(H,30,33).
What are the key properties of 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one?
3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one has a molecular weight of 526.62 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyclopropyl-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 138620405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).