(3S)-3-[[5-[2-(difluoromethyl)-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

C25H21F2N7O3S — CID 134461362

IUPAC(3S)-3-[[5-[2-(difluoromethyl)-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(C(F)F)sc2N2CCOCC2)o1
InChIInChI=1S/C25H21F2N7O3S/c26-19(27)23-30-18(24(38-23)34-10-12-36-13-11-34)22-32-33-25(37-22)31-20-21(35)28-16-9-5-4-8-15(16)17(29-20)14-6-2-1-3-7-14/h1-9,19-20H,10-13H2,(H,28,35)(H,31,33)/t20-/m1/s1
InChIKeyWYDMDWJSHAYNHE-HXUWFJFHSA-N
MW537.55 g/mol
LogP4.20
Rot. Bonds6

About (3S)-3-[[5-[2-(difluoromethyl)-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-(difluoromethyl)-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 134461362) has the molecular formula C25H21F2N7O3S and a molecular weight of 537.55 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(difluoromethyl)-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-(difluoromethyl)-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 CID134461362
Molecular FormulaC25H21F2N7O3S
Molecular Weight537.55 g/mol
Exact Mass537.14
IUPAC Name(3S)-3-[[5-[2-(difluoromethyl)-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(C(F)F)sc2N2CCOCC2)o1
InChIInChI=1S/C25H21F2N7O3S/c26-19(27)23-30-18(24(38-23)34-10-12-36-13-11-34)22-32-33-25(37-22)31-20-21(35)28-16-9-5-4-8-15(16)17(29-20)14-6-2-1-3-7-14/h1-9,19-20H,10-13H2,(H,28,35)(H,31,33)/t20-/m1/s1
InChIKeyWYDMDWJSHAYNHE-HXUWFJFHSA-N
XLogP4.20
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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 134461362) is (3S)-3-[[5-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[2-(difluoromethyl)-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 WYDMDWJSHAYNHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21F2N7O3S/c26-19(27)23-30-18(24(38-23)34-10-12-36-13-11-34)22-32-33-25(37-22)31-20-21(35)28-16-9-5-4-8-15(16)17(29-20)14-6-2-1-3-7-14/h1-9,19-20H,10-13H2,(H,28,35)(H,31,33)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-(difluoromethyl)-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-(difluoromethyl)-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 537.55 g/mol, XLogP of 4.20, 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-(difluoromethyl)-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 134461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).