2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide

C31H32N4O3 — CID 87331607

IUPAC2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1noc2ccccc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H32N4O3/c1-2-24(36)12-4-3-5-14-26(33-30(37)19-27-25-13-8-9-15-29(25)38-35-27)31-32-20-28(34-31)23-17-16-21-10-6-7-11-22(21)18-23/h6-11,13,15-18,20,26H,2-5,12,14,19H2,1H3,(H,32,34)(H,33,37)/t26-/m0/s1
InChIKeyHWPRSCOBSQWPGM-SANMLTNESA-N
MW508.62 g/mol
LogP6.70
Rot. Bonds12

About 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide (PubChem CID 87331607) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
PubChem CID87331607
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1noc2ccccc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H32N4O3/c1-2-24(36)12-4-3-5-14-26(33-30(37)19-27-25-13-8-9-15-29(25)38-35-27)31-32-20-28(34-31)23-17-16-21-10-6-7-11-22(21)18-23/h6-11,13,15-18,20,26H,2-5,12,14,19H2,1H3,(H,32,34)(H,33,37)/t26-/m0/s1
InChIKeyHWPRSCOBSQWPGM-SANMLTNESA-N
XLogP6.70
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide (CID 87331607) is 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1noc2ccccc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
The InChIKey is HWPRSCOBSQWPGM-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N4O3/c1-2-24(36)12-4-3-5-14-26(33-30(37)19-27-25-13-8-9-15-29(25)38-35-27)31-32-20-28(34-31)23-17-16-21-10-6-7-11-22(21)18-23/h6-11,13,15-18,20,26H,2-5,12,14,19H2,1H3,(H,32,34)(H,33,37)/t26-/m0/s1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide is sourced from PubChem (CID 87331607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).