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

C25H20F3N7O3S — CID 134461697

IUPAC(3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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)F)sc2NCC2COC2)o1
InChIInChI=1S/C25H20F3N7O3S/c26-25(27,28)23-32-18(22(39-23)29-10-13-11-37-12-13)21-34-35-24(38-21)33-19-20(36)30-16-9-5-4-8-15(16)17(31-19)14-6-2-1-3-7-14/h1-9,13,19,29H,10-12H2,(H,30,36)(H,33,35)/t19-/m1/s1
InChIKeyCADLERWFQOBSHV-LJQANCHMSA-N
MW555.54 g/mol
LogP4.50
Rot. Bonds7

About (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461697) has the molecular formula C25H20F3N7O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461697
Molecular FormulaC25H20F3N7O3S
Molecular Weight555.54 g/mol
Exact Mass555.13
IUPAC Name(3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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)F)sc2NCC2COC2)o1
InChIInChI=1S/C25H20F3N7O3S/c26-25(27,28)23-32-18(22(39-23)29-10-13-11-37-12-13)21-34-35-24(38-21)33-19-20(36)30-16-9-5-4-8-15(16)17(31-19)14-6-2-1-3-7-14/h1-9,13,19,29H,10-12H2,(H,30,36)(H,33,35)/t19-/m1/s1
InChIKeyCADLERWFQOBSHV-LJQANCHMSA-N
XLogP4.50
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461697) is (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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)F)sc2NCC2COC2)o1.
What is the InChIKey of (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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 CADLERWFQOBSHV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F3N7O3S/c26-25(27,28)23-32-18(22(39-23)29-10-13-11-37-12-13)21-34-35-24(38-21)33-19-20(36)30-16-9-5-4-8-15(16)17(31-19)14-6-2-1-3-7-14/h1-9,13,19,29H,10-12H2,(H,30,36)(H,33,35)/t19-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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 555.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(oxetan-3-ylmethylamino)-2-(trifluoromethyl)-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 134461697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).