3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

C27H29ClN4O3S — CID 44573366

About 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 44573366) 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-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 44573366
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m0/s1
• InChIKey: HLHNFPFYQRRGPP-ROUUACIJSA-N
• XLogP: 5.84
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.84
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-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 44573366) is 3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.

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

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

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

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

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

3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 5.84, 7 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-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44573366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).