3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide

C27H29ClN4O3S — CID 44573304

About 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 44573304) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 44573304
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O3S/c1-17(20-5-3-4-6-21(20)28)35-24-14-25(36-26(24)27(29)33)32-16-30-22-8-7-19(13-23(22)32)34-15-18-9-11-31(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,29,33)/t17-/m0/s1
• InChIKey: FCJBLTLQBCHRIE-KRWDZBQOSA-N
• XLogP: 5.70
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• 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	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide (CID 44573304) is 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl.

What is the InChIKey of 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is FCJBLTLQBCHRIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-17(20-5-3-4-6-21(20)28)35-24-14-25(36-26(24)27(29)33)32-16-30-22-8-7-19(13-23(22)32)34-15-18-9-11-31(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,29,33)/t17-/m0/s1.

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

3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44573304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).