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

C26H20F5N7O3S — CID 134461518

IUPAC(3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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(-c2nc(C(F)(F)C(F)(F)F)sc2N2CCOCC2)o1
InChIInChI=1S/C26H20F5N7O3S/c27-25(28,26(29,30)31)23-34-18(22(42-23)38-10-12-40-13-11-38)21-36-37-24(41-21)35-19-20(39)32-16-9-5-4-8-15(16)17(33-19)14-6-2-1-3-7-14/h1-9,19H,10-13H2,(H,32,39)(H,35,37)/t19-/m1/s1
InChIKeyBJXKQRLXUBTSCU-LJQANCHMSA-N
MW605.55 g/mol
LogP4.91
Rot. Bonds6

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

(3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461518) has the molecular formula C26H20F5N7O3S and a molecular weight of 605.55 g/mol. Its IUPAC name is (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461518
Molecular FormulaC26H20F5N7O3S
Molecular Weight605.55 g/mol
Exact Mass605.13
IUPAC Name(3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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(-c2nc(C(F)(F)C(F)(F)F)sc2N2CCOCC2)o1
InChIInChI=1S/C26H20F5N7O3S/c27-25(28,26(29,30)31)23-34-18(22(42-23)38-10-12-40-13-11-38)21-36-37-24(41-21)35-19-20(39)32-16-9-5-4-8-15(16)17(33-19)14-6-2-1-3-7-14/h1-9,19H,10-13H2,(H,32,39)(H,35,37)/t19-/m1/s1
InChIKeyBJXKQRLXUBTSCU-LJQANCHMSA-N
XLogP4.91
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461518) is (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-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(-c2nc(C(F)(F)C(F)(F)F)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BJXKQRLXUBTSCU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H20F5N7O3S/c27-25(28,26(29,30)31)23-34-18(22(42-23)38-10-12-40-13-11-38)21-36-37-24(41-21)35-19-20(39)32-16-9-5-4-8-15(16)17(33-19)14-6-2-1-3-7-14/h1-9,19H,10-13H2,(H,32,39)(H,35,37)/t19-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 605.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-morpholin-4-yl-2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).