(2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide

C27H26N4O5S3 — CID 155119618

IUPAC(2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESCOc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3ccoc3c2)cc1
InChIInChI=1S/C27H26N4O5S3/c1-35-22-5-2-19(3-6-22)8-10-31(15-23-14-28-17-38-23)27(32)25(12-21-16-37-18-29-21)30-39(33,34)24-7-4-20-9-11-36-26(20)13-24/h2-7,9,11,13-14,16-18,25,30H,8,10,12,15H2,1H3/t25-/m0/s1
InChIKeyMAHNUALSFDZAML-VWLOTQADSA-N
MW582.73 g/mol
LogP4.52
Rot. Bonds12

About (2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide

(2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (PubChem CID 155119618) has the molecular formula C27H26N4O5S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-6-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-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
PubChem CID155119618
Molecular FormulaC27H26N4O5S3
Molecular Weight582.73 g/mol
Exact Mass582.11
IUPAC Name(2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
SMILESCOc1ccc(CCN(Cc2cncs2)C(=O)[C@H](Cc2cscn2)NS(=O)(=O)c2ccc3ccoc3c2)cc1
InChIInChI=1S/C27H26N4O5S3/c1-35-22-5-2-19(3-6-22)8-10-31(15-23-14-28-17-38-23)27(32)25(12-21-16-37-18-29-21)30-39(33,34)24-7-4-20-9-11-36-26(20)13-24/h2-7,9,11,13-14,16-18,25,30H,8,10,12,15H2,1H3/t25-/m0/s1
InChIKeyMAHNUALSFDZAML-VWLOTQADSA-N
XLogP4.52
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)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-6-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-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide (CID 155119618) is (2S)-2-(1-benzofuran-6-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-6-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-6-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)c2ccc3ccoc3c2)cc1.
What is the InChIKey of (2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
The InChIKey is MAHNUALSFDZAML-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O5S3/c1-35-22-5-2-19(3-6-22)8-10-31(15-23-14-28-17-38-23)27(32)25(12-21-16-37-18-29-21)30-39(33,34)24-7-4-20-9-11-36-26(20)13-24/h2-7,9,11,13-14,16-18,25,30H,8,10,12,15H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide?
(2S)-2-(1-benzofuran-6-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-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide is sourced from PubChem (CID 155119618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).