(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C23H20N8O3S — CID 134461226

IUPAC(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nsnc2N2CCOCC2)o1
InChIInChI=1S/C23H20N8O3S/c32-21-19(25-17(14-6-2-1-3-7-14)15-8-4-5-9-16(15)24-21)26-23-28-27-22(34-23)18-20(30-35-29-18)31-10-12-33-13-11-31/h1-9,19H,10-13H2,(H,24,32)(H,26,28)/t19-/m1/s1
InChIKeyYQWDGDIQMMBJLI-LJQANCHMSA-N
MW488.53 g/mol
LogP2.65
Rot. Bonds5

About (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461226) has the molecular formula C23H20N8O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461226
Molecular FormulaC23H20N8O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nsnc2N2CCOCC2)o1
InChIInChI=1S/C23H20N8O3S/c32-21-19(25-17(14-6-2-1-3-7-14)15-8-4-5-9-16(15)24-21)26-23-28-27-22(34-23)18-20(30-35-29-18)31-10-12-33-13-11-31/h1-9,19H,10-13H2,(H,24,32)(H,26,28)/t19-/m1/s1
InChIKeyYQWDGDIQMMBJLI-LJQANCHMSA-N
XLogP2.65
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461226) is (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nsnc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YQWDGDIQMMBJLI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N8O3S/c32-21-19(25-17(14-6-2-1-3-7-14)15-8-4-5-9-16(15)24-21)26-23-28-27-22(34-23)18-20(30-35-29-18)31-10-12-33-13-11-31/h1-9,19H,10-13H2,(H,24,32)(H,26,28)/t19-/m1/s1.
What are the key properties of (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 488.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).