[(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid

C43H52N8O5S4 — CID 145074362

About [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid

[(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid (PubChem CID 145074362) has the molecular formula C43H52N8O5S4 and a molecular weight of 889.21 g/mol. Its IUPAC name is [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid
• PubChem CID: 145074362
• Molecular Formula: C43H52N8O5S4
• Molecular Weight: 889.21 g/mol
• Exact Mass: 888.29
• IUPAC Name: [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid
• SMILES: CCC(C)(O)c1cc(C2CC[C@@H](C)NC2)ns1.C[C@@H]1CCC(c2cc(C(C)(C)O)sn2)CN1C(=O)c1ccsc1-c1ncccn1.O=C(O)c1ccsc1-c1ncccn1
• InChI: InChI=1S/C21H24N4O2S2.C13H22N2OS.C9H6N2O2S/c1-13-5-6-14(16-11-17(29-24-16)21(2,3)27)12-25(13)20(26)15-7-10-28-18(15)19-22-8-4-9-23-19;1-4-13(3,16)12-7-11(15-17-12)10-6-5-9(2)14-8-10;12-9(13)6-2-5-14-7(6)8-10-3-1-4-11-8/h4,7-11,13-14,27H,5-6,12H2,1-3H3;7,9-10,14,16H,4-6,8H2,1-3H3;1-5H,(H,12,13)/t13-,14?;9-,10?,13?;/m11./s1
• InChIKey: SDZBVUYSCUCCBS-RIKKZGQQSA-N
• XLogP: 8.82
• TPSA: 187.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.21
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The IUPAC name of [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid (CID 145074362) is [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid.

What is the SMILES notation for [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The canonical SMILES for [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid is CCC(C)(O)c1cc(C2CC[C@@H](C)NC2)ns1.C[C@@H]1CCC(c2cc(C(C)(C)O)sn2)CN1C(=O)c1ccsc1-c1ncccn1.O=C(O)c1ccsc1-c1ncccn1.

What is the InChIKey of [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The InChIKey is SDZBVUYSCUCCBS-RIKKZGQQSA-N. The full InChI is InChI=1S/C21H24N4O2S2.C13H22N2OS.C9H6N2O2S/c1-13-5-6-14(16-11-17(29-24-16)21(2,3)27)12-25(13)20(26)15-7-10-28-18(15)19-22-8-4-9-23-19;1-4-13(3,16)12-7-11(15-17-12)10-6-5-9(2)14-8-10;12-9(13)6-2-5-14-7(6)8-10-3-1-4-11-8/h4,7-11,13-14,27H,5-6,12H2,1-3H3;7,9-10,14,16H,4-6,8H2,1-3H3;1-5H,(H,12,13)/t13-,14?;9-,10?,13?;/m11./s1.

What are the key properties of [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

[(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid has a molecular weight of 889.21 g/mol, XLogP of 8.82, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;2-[3-[(6R)-6-methylpiperidin-3-yl]-1,2-thiazol-5-yl]butan-2-ol;2-pyrimidin-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 145074362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).