(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide

C25H31N5O4S2 — CID 58276820

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide (PubChem CID 58276820) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide
• PubChem CID: 58276820
• Molecular Formula: C25H31N5O4S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.18
• IUPAC Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide
• SMILES: CCc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cncn2C)NS(=O)(=O)c2ccc3occc3c2)cs1
• InChI: InChI=1S/C25H31N5O4S2/c1-5-24-27-19(15-35-24)14-30(13-17(2)3)25(31)22(11-20-12-26-16-29(20)4)28-36(32,33)21-6-7-23-18(10-21)8-9-34-23/h6-10,12,15-17,22,28H,5,11,13-14H2,1-4H3/t22-/m0/s1
• InChIKey: LWFQXMAUJJWHCY-QFIPXVFZSA-N
• XLogP: 3.76
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide (CID 58276820) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide is CCc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cncn2C)NS(=O)(=O)c2ccc3occc3c2)cs1.

What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?

The InChIKey is LWFQXMAUJJWHCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-5-24-27-19(15-35-24)14-30(13-17(2)3)25(31)22(11-20-12-26-16-29(20)4)28-36(32,33)21-6-7-23-18(10-21)8-9-34-23/h6-10,12,15-17,22,28H,5,11,13-14H2,1-4H3/t22-/m0/s1.

What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 529.69 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58276820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).