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

C27H29ClN4O3S — CID 59821072

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

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59821072) 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-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 59821072
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: CCN1CCC(Oc2ccc3ncn(-c4cc(O[C@H](C)c5ccccc5Cl)c(C(N)=O)s4)c3c2)CC1
• InChI: InChI=1S/C27H29ClN4O3S/c1-3-31-12-10-18(11-13-31)35-19-8-9-22-23(14-19)32(16-30-22)25-15-24(26(36-25)27(29)33)34-17(2)20-6-4-5-7-21(20)28/h4-9,14-18H,3,10-13H2,1-2H3,(H2,29,33)/t17-/m1/s1
• InChIKey: VKUTXZJBZQCVEL-QGZVFWFLSA-N
• XLogP: 5.84
• 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	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 59821072) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide is CCN1CCC(Oc2ccc3ncn(-c4cc(O[C@H](C)c5ccccc5Cl)c(C(N)=O)s4)c3c2)CC1.

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

The InChIKey is VKUTXZJBZQCVEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-3-31-12-10-18(11-13-31)35-19-8-9-22-23(14-19)32(16-30-22)25-15-24(26(36-25)27(29)33)34-17(2)20-6-4-5-7-21(20)28/h4-9,14-18H,3,10-13H2,1-2H3,(H2,29,33)/t17-/m1/s1.

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

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 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-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59821072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).