(3S)-3-[[5-[2-(1,1-difluoroethyl)-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

C26H23F2N7O3S — CID 134461276

IUPAC(3S)-3-[[5-[2-(1,1-difluoroethyl)-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
SMILESCC(F)(F)c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C26H23F2N7O3S/c1-26(27,28)24-31-19(23(39-24)35-11-13-37-14-12-35)22-33-34-25(38-22)32-20-21(36)29-17-10-6-5-9-16(17)18(30-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,29,36)(H,32,34)/t20-/m1/s1
InChIKeyLTUPPXTZXYJODQ-HXUWFJFHSA-N
MW551.58 g/mol
LogP4.37
Rot. Bonds6

About (3S)-3-[[5-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 134461276) has the molecular formula C26H23F2N7O3S and a molecular weight of 551.58 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 CID134461276
Molecular FormulaC26H23F2N7O3S
Molecular Weight551.58 g/mol
Exact Mass551.16
IUPAC Name(3S)-3-[[5-[2-(1,1-difluoroethyl)-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
SMILESCC(F)(F)c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C26H23F2N7O3S/c1-26(27,28)24-31-19(23(39-24)35-11-13-37-14-12-35)22-33-34-25(38-22)32-20-21(36)29-17-10-6-5-9-16(17)18(30-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,29,36)(H,32,34)/t20-/m1/s1
InChIKeyLTUPPXTZXYJODQ-HXUWFJFHSA-N
XLogP4.37
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 134461276) is (3S)-3-[[5-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 CC(F)(F)c1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1.
What is the InChIKey of (3S)-3-[[5-[2-(1,1-difluoroethyl)-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 LTUPPXTZXYJODQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23F2N7O3S/c1-26(27,28)24-31-19(23(39-24)35-11-13-37-14-12-35)22-33-34-25(38-22)32-20-21(36)29-17-10-6-5-9-16(17)18(30-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,29,36)(H,32,34)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 551.58 g/mol, XLogP of 4.37, 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-(1,1-difluoroethyl)-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 134461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).