5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

C33H37N7O2S — CID 118114886

About 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118114886) has the molecular formula C33H37N7O2S and a molecular weight of 595.77 g/mol. Its IUPAC name is 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118114886
• Molecular Formula: C33H37N7O2S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.27
• IUPAC Name: 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
• InChI: InChI=1S/C33H37N7O2S/c34-31(41)30-32(36-24-9-7-21(8-10-24)22-13-16-39(17-14-22)26-11-12-26)38-29(19-35-30)40-15-3-5-25(20-40)37-33(42)28-18-23-4-1-2-6-27(23)43-28/h1-2,4,6-10,18-19,22,25-26H,3,5,11-17,20H2,(H2,34,41)(H,36,38)(H,37,42)/t25-/m1/s1
• InChIKey: IRULKPYXUXYSTC-RUZDIDTESA-N
• XLogP: 5.27
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118114886) is 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1.

What is the InChIKey of 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The InChIKey is IRULKPYXUXYSTC-RUZDIDTESA-N. The full InChI is InChI=1S/C33H37N7O2S/c34-31(41)30-32(36-24-9-7-21(8-10-24)22-13-16-39(17-14-22)26-11-12-26)38-29(19-35-30)40-15-3-5-25(20-40)37-33(42)28-18-23-4-1-2-6-27(23)43-28/h1-2,4,6-10,18-19,22,25-26H,3,5,11-17,20H2,(H2,34,41)(H,36,38)(H,37,42)/t25-/m1/s1.

What are the key properties of 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(1-benzothiophene-2-carbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).