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

C27H28AsN3O3 — CID 87815749

IUPACN-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide
SMILESCC(C1CCNC1)[As](C)c1nc2cc(NC(=O)c3cccc(Oc4ccccc4)c3)ccc2o1
InChIInChI=1S/C27H28AsN3O3/c1-18(20-13-14-29-17-20)28(2)27-31-24-16-21(11-12-25(24)34-27)30-26(32)19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-12,15-16,18,20,29H,13-14,17H2,1-2H3,(H,30,32)
InChIKeyRKQXFKVDDTTWIL-UHFFFAOYSA-N
MW517.46 g/mol
LogP5.20
Rot. Bonds7

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

N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide (PubChem CID 87815749) has the molecular formula C27H28AsN3O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide
PubChem CID87815749
Molecular FormulaC27H28AsN3O3
Molecular Weight517.46 g/mol
Exact Mass517.13
IUPAC NameN-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide
SMILESCC(C1CCNC1)[As](C)c1nc2cc(NC(=O)c3cccc(Oc4ccccc4)c3)ccc2o1
InChIInChI=1S/C27H28AsN3O3/c1-18(20-13-14-29-17-20)28(2)27-31-24-16-21(11-12-25(24)34-27)30-26(32)19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-12,15-16,18,20,29H,13-14,17H2,1-2H3,(H,30,32)
InChIKeyRKQXFKVDDTTWIL-UHFFFAOYSA-N
XLogP5.20
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenyl-1,3-benzoxazol-5-yl)-3-propan-2-yloxybenzamide
CID 15997458
N-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]arsanyl]-1,3-benzoxazol-5-yl]-4-phenoxybenzamide
CID 87809134
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 46424527
3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 40864969
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
3-acetamido-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46401870
N-[4-(cyclopropanecarbonylamino)phenyl]-3-phenoxybenzamide
CID 25276057
N-cyclopropyl-3-[(3-phenoxybenzoyl)amino]benzamide
CID 9438583
3-phenoxy-N-piperidin-4-ylbenzamide
CID 71730778
3,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46424516

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide?
The IUPAC name of N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide (CID 87815749) is N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide is CC(C1CCNC1)[As](C)c1nc2cc(NC(=O)c3cccc(Oc4ccccc4)c3)ccc2o1.
What is the InChIKey of N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide?
The InChIKey is RKQXFKVDDTTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28AsN3O3/c1-18(20-13-14-29-17-20)28(2)27-31-24-16-21(11-12-25(24)34-27)30-26(32)19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-12,15-16,18,20,29H,13-14,17H2,1-2H3,(H,30,32).
What are the key properties of N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide?
N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide has a molecular weight of 517.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide is sourced from PubChem (CID 87815749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).