(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one

C23H23N5O2 — CID 158738406

IUPAC(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNCC2)o1
InChIInChI=1S/C23H23N5O2/c29-19-14-17-8-4-5-9-18(17)20(15-6-2-1-3-7-15)25-21(19)26-23-28-27-22(30-23)16-10-12-24-13-11-16/h1-9,16,21,24H,10-14H2,(H,26,28)/t21-/m1/s1
InChIKeyXXKRJJDROGOEOS-OAQYLSRUSA-N
MW401.47 g/mol
LogP2.94
Rot. Bonds4

About (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one

(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158738406) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID158738406
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNCC2)o1
InChIInChI=1S/C23H23N5O2/c29-19-14-17-8-4-5-9-18(17)20(15-6-2-1-3-7-15)25-21(19)26-23-28-27-22(30-23)16-10-12-24-13-11-16/h1-9,16,21,24H,10-14H2,(H,26,28)/t21-/m1/s1
InChIKeyXXKRJJDROGOEOS-OAQYLSRUSA-N
XLogP2.94
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935830
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160915471
1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 160765024
1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407020
(3S)-3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
3-[[5-(2-oxo-1H-pyridin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147594854
3-[[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148903746
1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 153029065
(3S)-3-[[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935834
3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459

Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one (CID 158738406) is (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNCC2)o1.
What is the InChIKey of (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is XXKRJJDROGOEOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-19-14-17-8-4-5-9-18(17)20(15-6-2-1-3-7-15)25-21(19)26-23-28-27-22(30-23)16-10-12-24-13-11-16/h1-9,16,21,24H,10-14H2,(H,26,28)/t21-/m1/s1.
What are the key properties of (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one?
(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 401.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158738406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).