3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

C27H29ClN4O3S — CID 59821260

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59821260) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 59821260
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(C4CCN(CCO)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O3S/c1-17(20-4-2-3-5-21(20)28)35-24-15-25(36-26(24)27(29)34)32-16-30-22-7-6-19(14-23(22)32)18-8-10-31(11-9-18)12-13-33/h2-7,14-18,33H,8-13H2,1H3,(H2,29,34)/t17-/m1/s1
• InChIKey: IKSLOKDGIFZHTP-QGZVFWFLSA-N
• XLogP: 5.15
• TPSA: 93.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 59821260) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(C4CCN(CCO)CC4)cc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is IKSLOKDGIFZHTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-17(20-4-2-3-5-21(20)28)35-24-15-25(36-26(24)27(29)34)32-16-30-22-7-6-19(14-23(22)32)18-8-10-31(11-9-18)12-13-33/h2-7,14-18,33H,8-13H2,1H3,(H2,29,34)/t17-/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide?

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59821260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).