N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

C27H29N3O3S — CID 55468134

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 55468134) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
• PubChem CID: 55468134
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
• SMILES: CC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCC(=O)c3ccc4c(c3)CCCC4)n2)cc1
• InChI: InChI=1S/C27H29N3O3S/c1-17(28-18(2)31)19-7-10-21(11-8-19)24-16-34-27(29-24)30-26(33)14-13-25(32)23-12-9-20-5-3-4-6-22(20)15-23/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,28,31)(H,29,30,33)
• InChIKey: PWNOCDKOHKINNO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide (CID 55468134) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide.

What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is CC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCC(=O)c3ccc4c(c3)CCCC4)n2)cc1.

What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

The InChIKey is PWNOCDKOHKINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-17(28-18(2)31)19-7-10-21(11-8-19)24-16-34-27(29-24)30-26(33)14-13-25(32)23-12-9-20-5-3-4-6-22(20)15-23/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,28,31)(H,29,30,33).

What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide?

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 475.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 55468134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).