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

C28H24F3N7O3S — CID 134461570

IUPAC(3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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(C3(C(F)(F)F)CC3)sc2N2CCOCC2)o1
InChIInChI=1S/C28H24F3N7O3S/c29-28(30,31)27(10-11-27)25-34-20(24(42-25)38-12-14-40-15-13-38)23-36-37-26(41-23)35-21-22(39)32-18-9-5-4-8-17(18)19(33-21)16-6-2-1-3-7-16/h1-9,21H,10-15H2,(H,32,39)(H,35,37)/t21-/m1/s1
InChIKeyBVADMPYORNUBGX-OAQYLSRUSA-N
MW595.61 g/mol
LogP4.85
Rot. Bonds6

About (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461570) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461570
Molecular FormulaC28H24F3N7O3S
Molecular Weight595.61 g/mol
Exact Mass595.16
IUPAC Name(3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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(C3(C(F)(F)F)CC3)sc2N2CCOCC2)o1
InChIInChI=1S/C28H24F3N7O3S/c29-28(30,31)27(10-11-27)25-34-20(24(42-25)38-12-14-40-15-13-38)23-36-37-26(41-23)35-21-22(39)32-18-9-5-4-8-17(18)19(33-21)16-6-2-1-3-7-16/h1-9,21H,10-15H2,(H,32,39)(H,35,37)/t21-/m1/s1
InChIKeyBVADMPYORNUBGX-OAQYLSRUSA-N
XLogP4.85
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461570) is (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-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(C3(C(F)(F)F)CC3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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 BVADMPYORNUBGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H24F3N7O3S/c29-28(30,31)27(10-11-27)25-34-20(24(42-25)38-12-14-40-15-13-38)23-36-37-26(41-23)35-21-22(39)32-18-9-5-4-8-17(18)19(33-21)16-6-2-1-3-7-16/h1-9,21H,10-15H2,(H,32,39)(H,35,37)/t21-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-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 595.61 g/mol, XLogP of 4.85, 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-(trifluoromethyl)cyclopropyl]-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 134461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).