3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C21H30N2O2S2 — CID 68553445

About 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 68553445) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 68553445
• Molecular Formula: C21H30N2O2S2
• Molecular Weight: 406.62 g/mol
• Exact Mass: 406.17
• IUPAC Name: 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: CCc1ccc(CN(CCC(=O)O)c2nc(CC3CCC(C)CC3)cs2)s1
• InChI: InChI=1S/C21H30N2O2S2/c1-3-18-8-9-19(27-18)13-23(11-10-20(24)25)21-22-17(14-26-21)12-16-6-4-15(2)5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,24,25)
• InChIKey: JBXDRWZXDZJTIV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 68553445) is 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is CCc1ccc(CN(CCC(=O)O)c2nc(CC3CCC(C)CC3)cs2)s1.

What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is JBXDRWZXDZJTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c1-3-18-8-9-19(27-18)13-23(11-10-20(24)25)21-22-17(14-26-21)12-16-6-4-15(2)5-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,24,25).

What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 406.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethylthiophen-2-yl)methyl-[4-[(4-methylcyclohexyl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 68553445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).