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

C21H15N5O2S — CID 153029065

IUPAC1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cncs2)o1
InChIInChI=1S/C21H15N5O2S/c27-16-10-14-8-4-5-9-15(14)18(13-6-2-1-3-7-13)23-19(16)24-21-26-25-20(28-21)17-11-22-12-29-17/h1-9,11-12,19H,10H2,(H,24,26)
InChIKeyVDLHSRFCXRLITN-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.59
Rot. Bonds4

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

1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 153029065) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID153029065
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cncs2)o1
InChIInChI=1S/C21H15N5O2S/c27-16-10-14-8-4-5-9-15(14)18(13-6-2-1-3-7-13)23-19(16)24-21-26-25-20(28-21)17-11-22-12-29-17/h1-9,11-12,19H,10H2,(H,24,26)
InChIKeyVDLHSRFCXRLITN-UHFFFAOYSA-N
XLogP3.59
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
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
(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-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 148976639
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
(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
(3S)-3-[[5-(6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158627613
(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158710492
(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 153059610
(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160915471

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 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) is 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cncs2)o1.
What is the InChIKey of 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is VDLHSRFCXRLITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c27-16-10-14-8-4-5-9-15(14)18(13-6-2-1-3-7-13)23-19(16)24-21-26-25-20(28-21)17-11-22-12-29-17/h1-9,11-12,19H,10H2,(H,24,26).
What are the key properties of 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 401.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 153029065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).