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

C22H24N4O4S3 — CID 58276819

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
SMILESCC(C)CN(Cc1cscn1)C(=O)[C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C22H24N4O4S3/c1-15(2)9-26(10-18-12-32-14-24-18)22(27)20(8-17-11-31-13-23-17)25-33(28,29)19-3-4-21-16(7-19)5-6-30-21/h3-7,11-15,20,25H,8-10H2,1-2H3/t20-/m0/s1
InChIKeyITFZJLLBWWEEFS-FQEVSTJZSA-N
MW504.66 g/mol
LogP3.92
Rot. Bonds10

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

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide (PubChem CID 58276819) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
PubChem CID58276819
Molecular FormulaC22H24N4O4S3
Molecular Weight504.66 g/mol
Exact Mass504.10
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
SMILESCC(C)CN(Cc1cscn1)C(=O)[C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C22H24N4O4S3/c1-15(2)9-26(10-18-12-32-14-24-18)22(27)20(8-17-11-31-13-23-17)25-33(28,29)19-3-4-21-16(7-19)5-6-30-21/h3-7,11-15,20,25H,8-10H2,1-2H3/t20-/m0/s1
InChIKeyITFZJLLBWWEEFS-FQEVSTJZSA-N
XLogP3.92
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.92
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-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide (CID 58276819) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide is CC(C)CN(Cc1cscn1)C(=O)[C@H](Cc1cscn1)NS(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide?
The InChIKey is ITFZJLLBWWEEFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O4S3/c1-15(2)9-26(10-18-12-32-14-24-18)22(27)20(8-17-11-31-13-23-17)25-33(28,29)19-3-4-21-16(7-19)5-6-30-21/h3-7,11-15,20,25H,8-10H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide has a molecular weight of 504.66 g/mol, XLogP of 3.92, 10 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-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide is sourced from PubChem (CID 58276819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).