5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

C25H24N4O4S2 — CID 25150518

About 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 25150518) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
• PubChem CID: 25150518
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
• SMILES: COc1ccc(Oc2ccc(NC(=O)[C@H](C)N)cc2C(=O)NCc2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C25H24N4O4S2/c1-15(26)23(30)28-16-5-10-21(33-19-8-6-18(32-2)7-9-19)20(12-16)24(31)27-13-17-14-35-25(29-17)22-4-3-11-34-22/h3-12,14-15H,13,26H2,1-2H3,(H,27,31)(H,28,30)/t15-/m0/s1
• InChIKey: ZZOCSDBVQGAOGW-HNNXBMFYSA-N
• XLogP: 4.89
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The IUPAC name of 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 25150518) is 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

What is the SMILES notation for 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The canonical SMILES for 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is COc1ccc(Oc2ccc(NC(=O)[C@H](C)N)cc2C(=O)NCc2csc(-c3cccs3)n2)cc1.

What is the InChIKey of 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The InChIKey is ZZOCSDBVQGAOGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-15(26)23(30)28-16-5-10-21(33-19-8-6-18(32-2)7-9-19)20(12-16)24(31)27-13-17-14-35-25(29-17)22-4-3-11-34-22/h3-12,14-15H,13,26H2,1-2H3,(H,27,31)(H,28,30)/t15-/m0/s1.

What are the key properties of 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 25150518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).