2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine

C24H29N3O8S — CID 171670387

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine (PubChem CID 171670387) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine
• PubChem CID: 171670387
• Molecular Formula: C24H29N3O8S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine
• SMILES: CCCc1ccc(CN(C)Cc2nnc(-c3ccccc3)o2)s1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H21N3OS.C6H8O7/c1-3-7-15-10-11-16(23-15)12-21(2)13-17-19-20-18(22-17)14-8-5-4-6-9-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-11H,3,7,12-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: SJQMSYYNAUAVAE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 174.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine (CID 171670387) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine is CCCc1ccc(CN(C)Cc2nnc(-c3ccccc3)o2)s1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine?

The InChIKey is SJQMSYYNAUAVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C6H8O7/c1-3-7-15-10-11-16(23-15)12-21(2)13-17-19-20-18(22-17)14-8-5-4-6-9-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-11H,3,7,12-13H2,1-2H3;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;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine has a molecular weight of 519.58 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine is sourced from PubChem (CID 171670387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).