(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide

C27H26N4O5S3 — CID 122436405

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

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (PubChem CID 122436405) has the molecular formula C27H26N4O5S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
• PubChem CID: 122436405
• Molecular Formula: C27H26N4O5S3
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.11
• IUPAC Name: (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
• SMILES: COc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cc1
• InChI: InChI=1S/C27H26N4O5S3/c1-35-22-4-2-19(3-5-22)8-10-31(15-23-14-28-17-38-23)27(32)25(13-21-16-37-18-29-21)30-39(33,34)24-6-7-26-20(12-24)9-11-36-26/h2-7,9,11-12,14,16-18,25,30H,8,10,13,15H2,1H3/t25-/m0/s1
• InChIKey: FNNBGHRBIXUBSY-VWLOTQADSA-N
• XLogP: 4.52
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (CID 122436405) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is COc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cc1.

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

The InChIKey is FNNBGHRBIXUBSY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O5S3/c1-35-22-4-2-19(3-5-22)8-10-31(15-23-14-28-17-38-23)27(32)25(13-21-16-37-18-29-21)30-39(33,34)24-6-7-26-20(12-24)9-11-36-26/h2-7,9,11-12,14,16-18,25,30H,8,10,13,15H2,1H3/t25-/m0/s1.

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

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide has a molecular weight of 582.73 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is sourced from PubChem (CID 122436405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).