5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one

C25H21N3O3S — CID 20956263

IUPAC5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3nc(-c4ccccc4)oc3C)c3sccc32)cc1
InChIInChI=1S/C25H21N3O3S/c1-16-21(27-24(31-16)18-6-4-3-5-7-18)15-28-22(29)14-26-23(20-12-13-32-25(20)28)17-8-10-19(30-2)11-9-17/h3-13H,14-15H2,1-2H3
InChIKeyIJSALHCFRWGRBP-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.10
Rot. Bonds5

About 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one

5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 20956263) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID20956263
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3nc(-c4ccccc4)oc3C)c3sccc32)cc1
InChIInChI=1S/C25H21N3O3S/c1-16-21(27-24(31-16)18-6-4-3-5-7-18)15-28-22(29)14-26-23(20-12-13-32-25(20)28)17-8-10-19(30-2)11-9-17/h3-13H,14-15H2,1-2H3
InChIKeyIJSALHCFRWGRBP-UHFFFAOYSA-N
XLogP5.10
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 20956263) is 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(Cc3nc(-c4ccccc4)oc3C)c3sccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is IJSALHCFRWGRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16-21(27-24(31-16)18-6-4-3-5-7-18)15-28-22(29)14-26-23(20-12-13-32-25(20)28)17-8-10-19(30-2)11-9-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 443.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).