3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C27H30N4O5S2 — CID 163676442

About 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 163676442) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 163676442
• Molecular Formula: C27H30N4O5S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.17
• IUPAC Name: 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: C[C@@H]1CCCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)[C@H](C)C2)cn1
• InChI: InChI=1S/C27H30N4O5S2/c1-18-8-6-7-13-30(18)24-12-11-21(15-28-24)38(35,36)29-16-19(2)31(25(32)17-29)22-14-23(37-26(22)27(33)34)20-9-4-3-5-10-20/h3-5,9-12,14-15,18-19H,6-8,13,16-17H2,1-2H3,(H,33,34)/t18-,19-/m1/s1
• InChIKey: JHCMTHPZZVILSA-RTBURBONSA-N
• XLogP: 4.31
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 163676442) is 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is C[C@@H]1CCCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)[C@H](C)C2)cn1.

What is the InChIKey of 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is JHCMTHPZZVILSA-RTBURBONSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-18-8-6-7-13-30(18)24-12-11-21(15-28-24)38(35,36)29-16-19(2)31(25(32)17-29)22-14-23(37-26(22)27(33)34)20-9-4-3-5-10-20/h3-5,9-12,14-15,18-19H,6-8,13,16-17H2,1-2H3,(H,33,34)/t18-,19-/m1/s1.

What are the key properties of 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-methyl-4-[[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 163676442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).