3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide

C27H28N4O6 — CID 22511001

IUPAC3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide
SMILESCOc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1
InChIInChI=1S/C27H28N4O6/c1-34-19-9-7-18(8-10-19)30-13-15-31(16-14-30)27(33)26-25(21-5-3-4-6-22(21)36-26)28-23(32)12-11-20-17-24(35-2)29-37-20/h3-10,17H,11-16H2,1-2H3,(H,28,32)
InChIKeyATDKDSRWPZEPSZ-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.97
Rot. Bonds8

About 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide

3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide (PubChem CID 22511001) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide
PubChem CID22511001
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide
SMILESCOc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1
InChIInChI=1S/C27H28N4O6/c1-34-19-9-7-18(8-10-19)30-13-15-31(16-14-30)27(33)26-25(21-5-3-4-6-22(21)36-26)28-23(32)12-11-20-17-24(35-2)29-37-20/h3-10,17H,11-16H2,1-2H3,(H,28,32)
InChIKeyATDKDSRWPZEPSZ-UHFFFAOYSA-N
XLogP3.97
TPSA110.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide?
The IUPAC name of 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide (CID 22511001) is 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide.
What is the SMILES notation for 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide?
The canonical SMILES for 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide is COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CCc3cc(OC)no3)CC2)cc1.
What is the InChIKey of 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide?
The InChIKey is ATDKDSRWPZEPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-34-19-9-7-18(8-10-19)30-13-15-31(16-14-30)27(33)26-25(21-5-3-4-6-22(21)36-26)28-23(32)12-11-20-17-24(35-2)29-37-20/h3-10,17H,11-16H2,1-2H3,(H,28,32).
What are the key properties of 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide?
3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide has a molecular weight of 504.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1,2-oxazol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]propanamide is sourced from PubChem (CID 22511001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).