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

C29H29ClN6O3S — CID 59821221

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

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59821221) has the molecular formula C29H29ClN6O3S and a molecular weight of 577.11 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 59821221
• Molecular Formula: C29H29ClN6O3S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)c(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1Cl
• InChI: InChI=1S/C29H29ClN6O3S/c1-17(20-5-3-4-6-22(20)30)38-26-13-27(40-28(26)29(31)37)36-16-33-23-11-21(18-14-34-35(2)15-18)25(12-24(23)36)39-19-7-9-32-10-8-19/h3-6,11-17,19,32H,7-10H2,1-2H3,(H2,31,37)/t17-/m1/s1
• InChIKey: LXHVMVOGNQVQIV-QGZVFWFLSA-N
• XLogP: 5.51
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 59821221) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)c(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1Cl.

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

The InChIKey is LXHVMVOGNQVQIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29ClN6O3S/c1-17(20-5-3-4-6-22(20)30)38-26-13-27(40-28(26)29(31)37)36-16-33-23-11-21(18-14-34-35(2)15-18)25(12-24(23)36)39-19-7-9-32-10-8-19/h3-6,11-17,19,32H,7-10H2,1-2H3,(H2,31,37)/t17-/m1/s1.

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

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 577.11 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59821221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).