3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide

C27H26F2N4O3S — CID 143424789

About 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide

3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 143424789) has the molecular formula C27H26F2N4O3S and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 143424789
• Molecular Formula: C27H26F2N4O3S
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.17
• IUPAC Name: 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: CN1CCC(Oc2ccc3ncn(-c4cc(OC5CC(F)(F)c6ccccc65)c(C(N)=O)s4)c3c2)CC1
• InChI: InChI=1S/C27H26F2N4O3S/c1-32-10-8-16(9-11-32)35-17-6-7-20-21(12-17)33(15-31-20)24-13-22(25(37-24)26(30)34)36-23-14-27(28,29)19-5-3-2-4-18(19)23/h2-7,12-13,15-16,23H,8-11,14H2,1H3,(H2,30,34)
• InChIKey: NPWXWBFRFRJVBH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 143424789) is 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide is CN1CCC(Oc2ccc3ncn(-c4cc(OC5CC(F)(F)c6ccccc65)c(C(N)=O)s4)c3c2)CC1.

What is the InChIKey of 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is NPWXWBFRFRJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3S/c1-32-10-8-16(9-11-32)35-17-6-7-20-21(12-17)33(15-31-20)24-13-22(25(37-24)26(30)34)36-23-14-27(28,29)19-5-3-2-4-18(19)23/h2-7,12-13,15-16,23H,8-11,14H2,1H3,(H2,30,34).

What are the key properties of 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide?

3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-difluoro-1,2-dihydroinden-1-yl)oxy]-5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143424789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).