N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide

C27H28AsN3O3 — CID 87809134

IUPACN-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide
SMILESCN1CCC(C[As](C)c2nc3cc(NC(=O)c4ccc(Oc5ccccc5)cc4)ccc3o2)C1
InChIInChI=1S/C27H28AsN3O3/c1-28(17-19-14-15-31(2)18-19)27-30-24-16-21(10-13-25(24)34-27)29-26(32)20-8-11-23(12-9-20)33-22-6-4-3-5-7-22/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,32)
InChIKeyFRXVKVOXDOKSLE-UHFFFAOYSA-N
MW517.46 g/mol
LogP5.16
Rot. Bonds7

About N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide

N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide (PubChem CID 87809134) has the molecular formula C27H28AsN3O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide
PubChem CID87809134
Molecular FormulaC27H28AsN3O3
Molecular Weight517.46 g/mol
Exact Mass517.13
IUPAC NameN-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide
SMILESCN1CCC(C[As](C)c2nc3cc(NC(=O)c4ccc(Oc5ccccc5)cc4)ccc3o2)C1
InChIInChI=1S/C27H28AsN3O3/c1-28(17-19-14-15-31(2)18-19)27-30-24-16-21(10-13-25(24)34-27)29-26(32)20-8-11-23(12-9-20)33-22-6-4-3-5-7-22/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,32)
InChIKeyFRXVKVOXDOKSLE-UHFFFAOYSA-N
XLogP5.16
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide?
The IUPAC name of N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide (CID 87809134) is N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide is CN1CCC(C[As](C)c2nc3cc(NC(=O)c4ccc(Oc5ccccc5)cc4)ccc3o2)C1.
What is the InChIKey of N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide?
The InChIKey is FRXVKVOXDOKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28AsN3O3/c1-28(17-19-14-15-31(2)18-19)27-30-24-16-21(10-13-25(24)34-27)29-26(32)20-8-11-23(12-9-20)33-22-6-4-3-5-7-22/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide?
N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide has a molecular weight of 517.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide is sourced from PubChem (CID 87809134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).