N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide

C27H32N4O5S — CID 91899140

About N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide

N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide (PubChem CID 91899140) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide
• PubChem CID: 91899140
• Molecular Formula: C27H32N4O5S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide
• SMILES: COc1ccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3O)c2)c(OC)c1
• InChI: InChI=1S/C27H32N4O5S/c1-30(17-19-10-11-21(35-2)15-22(19)36-3)26(34)18-8-7-9-20(14-18)28-24(32)16-23-25(33)29-27(37-23)31-12-5-4-6-13-31/h7-11,14-15,33H,4-6,12-13,16-17H2,1-3H3,(H,28,32)
• InChIKey: RNEYYWPWGREPQO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide (CID 91899140) is N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide is COc1ccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3O)c2)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide?

The InChIKey is RNEYYWPWGREPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-30(17-19-10-11-21(35-2)15-22(19)36-3)26(34)18-8-7-9-20(14-18)28-24(32)16-23-25(33)29-27(37-23)31-12-5-4-6-13-31/h7-11,14-15,33H,4-6,12-13,16-17H2,1-3H3,(H,28,32).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide?

N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide has a molecular weight of 524.64 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 91899140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).