3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H27N5O5 — CID 135458332

IUPAC3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nonc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIInChI=1S/C23H27N5O5/c1-23(2,3)19(13-9-10-16-17(11-13)32-12-31-16)25-21-20(26-33-27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5/h6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyGXESROWXCXIXQE-IBGZPJMESA-N
MW453.50 g/mol
LogP4.15
Rot. Bonds6

About 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135458332) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135458332
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nonc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIInChI=1S/C23H27N5O5/c1-23(2,3)19(13-9-10-16-17(11-13)32-12-31-16)25-21-20(26-33-27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5/h6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyGXESROWXCXIXQE-IBGZPJMESA-N
XLogP4.15
TPSA121.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135458332) is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nonc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.
What is the InChIKey of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GXESROWXCXIXQE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O5/c1-23(2,3)19(13-9-10-16-17(11-13)32-12-31-16)25-21-20(26-33-27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5/h6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 453.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135458332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).