4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide

C26H25N3O5S — CID 24553099

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide (PubChem CID 24553099) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide
• PubChem CID: 24553099
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide
• SMILES: O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC(c1ccc2c(c1)CCCC2)c1cccs1
• InChI: InChI=1S/C26H25N3O5S/c30-24(8-3-13-28-21-12-11-20(29(32)33)16-22(21)34-26(28)31)27-25(23-7-4-14-35-23)19-10-9-17-5-1-2-6-18(17)15-19/h4,7,9-12,14-16,25H,1-3,5-6,8,13H2,(H,27,30)
• InChIKey: DDTGLSIUSKGYKZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide?

The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide (CID 24553099) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide.

What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide?

The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC(c1ccc2c(c1)CCCC2)c1cccs1.

What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide?

The InChIKey is DDTGLSIUSKGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c30-24(8-3-13-28-21-12-11-20(29(32)33)16-22(21)34-26(28)31)27-25(23-7-4-14-35-23)19-10-9-17-5-1-2-6-18(17)15-19/h4,7,9-12,14-16,25H,1-3,5-6,8,13H2,(H,27,30).

What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide?

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide has a molecular weight of 491.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 24553099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).