3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H28N6O2 — CID 134461091

IUPAC3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(NC3CCCCC3)cc2)o1
InChIInChI=1S/C29H28N6O2/c36-27-26(32-25(19-9-3-1-4-10-19)23-13-7-8-14-24(23)31-27)33-29-35-34-28(37-29)20-15-17-22(18-16-20)30-21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,26,30H,2,5-6,11-12H2,(H,31,36)(H,33,35)
InChIKeyHDKIRKODCNPTBZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.71
Rot. Bonds6

About 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461091) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461091
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(NC3CCCCC3)cc2)o1
InChIInChI=1S/C29H28N6O2/c36-27-26(32-25(19-9-3-1-4-10-19)23-13-7-8-14-24(23)31-27)33-29-35-34-28(37-29)20-15-17-22(18-16-20)30-21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,26,30H,2,5-6,11-12H2,(H,31,36)(H,33,35)
InChIKeyHDKIRKODCNPTBZ-UHFFFAOYSA-N
XLogP5.71
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461091) is 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(NC3CCCCC3)cc2)o1.
What is the InChIKey of 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HDKIRKODCNPTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c36-27-26(32-25(19-9-3-1-4-10-19)23-13-7-8-14-24(23)31-27)33-29-35-34-28(37-29)20-15-17-22(18-16-20)30-21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,26,30H,2,5-6,11-12H2,(H,31,36)(H,33,35).
What are the key properties of 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 492.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(cyclohexylamino)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).