[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C25H24N4O2S — CID 25126924

IUPAC[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3CC3C2CN(C)c2nc3ccccc3o2)c(-c2ccccc2)s1
InChIInChI=1S/C25H24N4O2S/c1-15-26-22(23(32-15)16-8-4-3-5-9-16)24(30)29-13-17-12-18(17)20(29)14-28(2)25-27-19-10-6-7-11-21(19)31-25/h3-11,17-18,20H,12-14H2,1-2H3
InChIKeyOXDOAACIYSBMDU-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.86
Rot. Bonds5

About [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 25126924) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID25126924
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC3CC3C2CN(C)c2nc3ccccc3o2)c(-c2ccccc2)s1
InChIInChI=1S/C25H24N4O2S/c1-15-26-22(23(32-15)16-8-4-3-5-9-16)24(30)29-13-17-12-18(17)20(29)14-28(2)25-27-19-10-6-7-11-21(19)31-25/h3-11,17-18,20H,12-14H2,1-2H3
InChIKeyOXDOAACIYSBMDU-UHFFFAOYSA-N
XLogP4.86
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 25126924) is [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC3CC3C2CN(C)c2nc3ccccc3o2)c(-c2ccccc2)s1.
What is the InChIKey of [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OXDOAACIYSBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-26-22(23(32-15)16-8-4-3-5-9-16)24(30)29-13-17-12-18(17)20(29)14-28(2)25-27-19-10-6-7-11-21(19)31-25/h3-11,17-18,20H,12-14H2,1-2H3.
What are the key properties of [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 444.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 25126924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).