3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide

C26H26N2O3S — CID 30906519

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide (PubChem CID 30906519) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
• PubChem CID: 30906519
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
• SMILES: O=C(CCN1C(=O)COc2ccccc21)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1
• InChI: InChI=1S/C26H26N2O3S/c29-24(13-14-28-21-8-3-4-9-22(21)31-17-25(28)30)27-26(23-10-5-15-32-23)20-12-11-18-6-1-2-7-19(18)16-20/h3-5,8-12,15-16,26H,1-2,6-7,13-14,17H2,(H,27,29)/t26-/m1/s1
• InChIKey: ZUKGZABIQKDZED-AREMUKBSSA-N
• XLogP: 4.65
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide (CID 30906519) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide.

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

The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide is O=C(CCN1C(=O)COc2ccccc21)N[C@H](c1ccc2c(c1)CCCC2)c1cccs1.

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

The InChIKey is ZUKGZABIQKDZED-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-24(13-14-28-21-8-3-4-9-22(21)31-17-25(28)30)27-26(23-10-5-15-32-23)20-12-11-18-6-1-2-7-19(18)16-20/h3-5,8-12,15-16,26H,1-2,6-7,13-14,17H2,(H,27,29)/t26-/m1/s1.

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

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide has a molecular weight of 446.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 30906519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).