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

C26H25N7O3S — CID 134461337

IUPAC(3S)-3-[[5-(2-ethyl-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
SMILESCCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C26H25N7O3S/c1-2-19-28-21(25(37-19)33-12-14-35-15-13-33)24-31-32-26(36-24)30-22-23(34)27-18-11-7-6-10-17(18)20(29-22)16-8-4-3-5-9-16/h3-11,22H,2,12-15H2,1H3,(H,27,34)(H,30,32)/t22-/m1/s1
InChIKeyJXXREMZBMOFKQA-JOCHJYFZSA-N
MW515.60 g/mol
LogP3.82
Rot. Bonds6

About (3S)-3-[[5-(2-ethyl-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-ethyl-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 134461337) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is (3S)-3-[[5-(2-ethyl-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-ethyl-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 CID134461337
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name(3S)-3-[[5-(2-ethyl-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
SMILESCCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C26H25N7O3S/c1-2-19-28-21(25(37-19)33-12-14-35-15-13-33)24-31-32-26(36-24)30-22-23(34)27-18-11-7-6-10-17(18)20(29-22)16-8-4-3-5-9-16/h3-11,22H,2,12-15H2,1H3,(H,27,34)(H,30,32)/t22-/m1/s1
InChIKeyJXXREMZBMOFKQA-JOCHJYFZSA-N
XLogP3.82
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-(2-ethyl-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-ethyl-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-ethyl-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 134461337) is (3S)-3-[[5-(2-ethyl-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-ethyl-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-ethyl-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 CCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1.
What is the InChIKey of (3S)-3-[[5-(2-ethyl-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 JXXREMZBMOFKQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-2-19-28-21(25(37-19)33-12-14-35-15-13-33)24-31-32-26(36-24)30-22-23(34)27-18-11-7-6-10-17(18)20(29-22)16-8-4-3-5-9-16/h3-11,22H,2,12-15H2,1H3,(H,27,34)(H,30,32)/t22-/m1/s1.
What are the key properties of (3S)-3-[[5-(2-ethyl-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-ethyl-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 515.60 g/mol, XLogP of 3.82, 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-ethyl-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 134461337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).