2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide

C28H39N3O9S — CID 171700633

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide (PubChem CID 171700633) has the molecular formula C28H39N3O9S and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide
• PubChem CID: 171700633
• Molecular Formula: C28H39N3O9S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.24
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide
• SMILES: CCC(CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(OC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31N3O2S.C6H8O7/c1-4-18(15-25-12-6-5-7-13-25)24-21(26)14-20-22(23-16(2)28-20)17-8-10-19(27-3)11-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,18H,4-7,12-15H2,1-3H3,(H,24,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: FBTHMOMHDWNBQF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 186.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide (CID 171700633) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide is CCC(CN1CCCCC1)NC(=O)Cc1sc(C)nc1-c1ccc(OC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide?

The InChIKey is FBTHMOMHDWNBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.C6H8O7/c1-4-18(15-25-12-6-5-7-13-25)24-21(26)14-20-22(23-16(2)28-20)17-8-10-19(27-3)11-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,18H,4-7,12-15H2,1-3H3,(H,24,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide?

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide has a molecular weight of 593.70 g/mol, XLogP of 2.80, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[4-(4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]-N-(1-piperidin-1-ylbutan-2-yl)acetamide is sourced from PubChem (CID 171700633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).