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

C30H24FN7O3S — CID 134461364

IUPAC(3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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(-c3ccc(F)cc3)sc2N2CCOCC2)o1
InChIInChI=1S/C30H24FN7O3S/c31-20-12-10-19(11-13-20)28-34-24(29(42-28)38-14-16-40-17-15-38)27-36-37-30(41-27)35-25-26(39)32-22-9-5-4-8-21(22)23(33-25)18-6-2-1-3-7-18/h1-13,25H,14-17H2,(H,32,39)(H,35,37)/t25-/m1/s1
InChIKeyDKZIGTFXWWTWCS-RUZDIDTESA-N
MW581.63 g/mol
LogP5.06
Rot. Bonds6

About (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461364) has the molecular formula C30H24FN7O3S and a molecular weight of 581.63 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461364
Molecular FormulaC30H24FN7O3S
Molecular Weight581.63 g/mol
Exact Mass581.16
IUPAC Name(3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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(-c3ccc(F)cc3)sc2N2CCOCC2)o1
InChIInChI=1S/C30H24FN7O3S/c31-20-12-10-19(11-13-20)28-34-24(29(42-28)38-14-16-40-17-15-38)27-36-37-30(41-27)35-25-26(39)32-22-9-5-4-8-21(22)23(33-25)18-6-2-1-3-7-18/h1-13,25H,14-17H2,(H,32,39)(H,35,37)/t25-/m1/s1
InChIKeyDKZIGTFXWWTWCS-RUZDIDTESA-N
XLogP5.06
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461364) is (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-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(-c3ccc(F)cc3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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 DKZIGTFXWWTWCS-RUZDIDTESA-N. The full InChI is InChI=1S/C30H24FN7O3S/c31-20-12-10-19(11-13-20)28-34-24(29(42-28)38-14-16-40-17-15-38)27-36-37-30(41-27)35-25-26(39)32-22-9-5-4-8-21(22)23(33-25)18-6-2-1-3-7-18/h1-13,25H,14-17H2,(H,32,39)(H,35,37)/t25-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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-[2-(4-fluorophenyl)-5-morpholin-4-yl-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 581.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-(4-fluorophenyl)-5-morpholin-4-yl-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 134461364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).