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

C27H26N4O4S3 — CID 58276909

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESCc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cc1
InChIInChI=1S/C27H26N4O4S3/c1-19-2-4-20(5-3-19)8-10-31(15-23-14-28-17-37-23)27(32)25(13-22-16-36-18-29-22)30-38(33,34)24-6-7-26-21(12-24)9-11-35-26/h2-7,9,11-12,14,16-18,25,30H,8,10,13,15H2,1H3/t25-/m0/s1
InChIKeyYWPMISXPXBOPOR-VWLOTQADSA-N
MW566.73 g/mol
LogP4.82
Rot. Bonds11

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

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (PubChem CID 58276909) has the molecular formula C27H26N4O4S3 and a molecular weight of 566.73 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)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-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
PubChem CID58276909
Molecular FormulaC27H26N4O4S3
Molecular Weight566.73 g/mol
Exact Mass566.11
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESCc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cc1
InChIInChI=1S/C27H26N4O4S3/c1-19-2-4-20(5-3-19)8-10-31(15-23-14-28-17-37-23)27(32)25(13-22-16-36-18-29-22)30-38(33,34)24-6-7-26-21(12-24)9-11-35-26/h2-7,9,11-12,14,16-18,25,30H,8,10,13,15H2,1H3/t25-/m0/s1
InChIKeyYWPMISXPXBOPOR-VWLOTQADSA-N
XLogP4.82
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)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-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (CID 58276909) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)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-methylphenyl)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-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is Cc1ccc(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-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
The InChIKey is YWPMISXPXBOPOR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O4S3/c1-19-2-4-20(5-3-19)8-10-31(15-23-14-28-17-37-23)27(32)25(13-22-16-36-18-29-22)30-38(33,34)24-6-7-26-21(12-24)9-11-35-26/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-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide has a molecular weight of 566.73 g/mol, XLogP of 4.82, 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-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is sourced from PubChem (CID 58276909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).