3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide

C26H27ClN4O2S — CID 59821233

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59821233) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 59821233
• Molecular Formula: C26H27ClN4O2S
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.15
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(C[C@@H]4CCCNC4)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O2S/c1-16(19-6-2-3-7-20(19)27)33-23-13-24(34-25(23)26(28)32)31-15-30-21-9-8-17(12-22(21)31)11-18-5-4-10-29-14-18/h2-3,6-9,12-13,15-16,18,29H,4-5,10-11,14H2,1H3,(H2,28,32)/t16-,18+/m1/s1
• InChIKey: VEESSJQKIQORFM-AEFFLSMTSA-N
• XLogP: 5.52
• TPSA: 82.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 59821233) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(C[C@@H]4CCCNC4)cc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is VEESSJQKIQORFM-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-16(19-6-2-3-7-20(19)27)33-23-13-24(34-25(23)26(28)32)31-15-30-21-9-8-17(12-22(21)31)11-18-5-4-10-29-14-18/h2-3,6-9,12-13,15-16,18,29H,4-5,10-11,14H2,1H3,(H2,28,32)/t16-,18+/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide?

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59821233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).