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

C25H18F3N7O4S — CID 134461561

IUPAC4-[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
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCOCC2=O)o1
InChIInChI=1S/C25H18F3N7O4S/c26-25(27,28)23-31-18(22(40-23)35-10-11-38-12-16(35)36)21-33-34-24(39-21)32-19-20(37)29-15-9-5-4-8-14(15)17(30-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,29,37)(H,32,34)/t19-/m1/s1
InChIKeyXELBFWYFWQTPSF-LJQANCHMSA-N
MW569.53 g/mol
LogP3.80
Rot. Bonds5

About 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

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 (PubChem CID 134461561) has the molecular formula C25H18F3N7O4S and a molecular weight of 569.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134461561
Molecular FormulaC25H18F3N7O4S
Molecular Weight569.53 g/mol
Exact Mass569.11
IUPAC Name4-[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
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCOCC2=O)o1
InChIInChI=1S/C25H18F3N7O4S/c26-25(27,28)23-31-18(22(40-23)35-10-11-38-12-16(35)36)21-33-34-24(39-21)32-19-20(37)29-15-9-5-4-8-14(15)17(30-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,29,37)(H,32,34)/t19-/m1/s1
InChIKeyXELBFWYFWQTPSF-LJQANCHMSA-N
XLogP3.80
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCOCC2=O)o1.
What is the InChIKey of 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?
The InChIKey is XELBFWYFWQTPSF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H18F3N7O4S/c26-25(27,28)23-31-18(22(40-23)35-10-11-38-12-16(35)36)21-33-34-24(39-21)32-19-20(37)29-15-9-5-4-8-14(15)17(30-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,29,37)(H,32,34)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 569.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).