(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide

C26H24N4O4S3 — CID 58276957

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESO=C([C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1)N(CCc1ccccc1)Cc1cncs1
InChIInChI=1S/C26H24N4O4S3/c31-26(30(15-22-14-27-17-36-22)10-8-19-4-2-1-3-5-19)24(13-21-16-35-18-28-21)29-37(32,33)23-6-7-25-20(12-23)9-11-34-25/h1-7,9,11-12,14,16-18,24,29H,8,10,13,15H2/t24-/m0/s1
InChIKeyQUBDVTOKCDQKPQ-DEOSSOPVSA-N
MW552.70 g/mol
LogP4.51
Rot. Bonds11

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (PubChem CID 58276957) has the molecular formula C26H24N4O4S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-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-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
PubChem CID58276957
Molecular FormulaC26H24N4O4S3
Molecular Weight552.70 g/mol
Exact Mass552.10
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESO=C([C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1)N(CCc1ccccc1)Cc1cncs1
InChIInChI=1S/C26H24N4O4S3/c31-26(30(15-22-14-27-17-36-22)10-8-19-4-2-1-3-5-19)24(13-21-16-35-18-28-21)29-37(32,33)23-6-7-25-20(12-23)9-11-34-25/h1-7,9,11-12,14,16-18,24,29H,8,10,13,15H2/t24-/m0/s1
InChIKeyQUBDVTOKCDQKPQ-DEOSSOPVSA-N
XLogP4.51
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-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-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (CID 58276957) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is O=C([C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1)N(CCc1ccccc1)Cc1cncs1.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
The InChIKey is QUBDVTOKCDQKPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4O4S3/c31-26(30(15-22-14-27-17-36-22)10-8-19-4-2-1-3-5-19)24(13-21-16-35-18-28-21)29-37(32,33)23-6-7-25-20(12-23)9-11-34-25/h1-7,9,11-12,14,16-18,24,29H,8,10,13,15H2/t24-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide has a molecular weight of 552.70 g/mol, XLogP of 4.51, 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-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is sourced from PubChem (CID 58276957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).