N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide

C28H33N5O4S2 — CID 44532639

About N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide

N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide (PubChem CID 44532639) has the molecular formula C28H33N5O4S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide
• PubChem CID: 44532639
• Molecular Formula: C28H33N5O4S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.20
• IUPAC Name: N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide
• SMILES: CC(C)S(=O)(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2ccsc2)n3C[C@H](O)c2ccccc2)CC1
• InChI: InChI=1S/C28H33N5O4S2/c1-20(2)39(36,37)32-13-11-31(12-14-32)17-21-8-9-25-24(16-21)29-28(30-27(35)23-10-15-38-19-23)33(25)18-26(34)22-6-4-3-5-7-22/h3-10,15-16,19-20,26,34H,11-14,17-18H2,1-2H3,(H,29,30,35)/t26-/m0/s1
• InChIKey: BXTSNFCXYOSUKY-SANMLTNESA-N
• XLogP: 3.94
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide (CID 44532639) is N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide?

The canonical SMILES for N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide is CC(C)S(=O)(=O)N1CCN(Cc2ccc3c(c2)nc(NC(=O)c2ccsc2)n3C[C@H](O)c2ccccc2)CC1.

What is the InChIKey of N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide?

The InChIKey is BXTSNFCXYOSUKY-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N5O4S2/c1-20(2)39(36,37)32-13-11-31(12-14-32)17-21-8-9-25-24(16-21)29-28(30-27(35)23-10-15-38-19-23)33(25)18-26(34)22-6-4-3-5-7-22/h3-10,15-16,19-20,26,34H,11-14,17-18H2,1-2H3,(H,29,30,35)/t26-/m0/s1.

What are the key properties of N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide?

N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide has a molecular weight of 567.74 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R)-2-hydroxy-2-phenylethyl]-5-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 44532639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).