2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

C23H26N4O4S3 — CID 67152953

IUPAC2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C23H26N4O4S3/c1-15(2)10-27(11-19-13-33-16(3)25-19)23(28)21(9-18-12-32-14-24-18)26-34(29,30)20-4-5-22-17(8-20)6-7-31-22/h4-8,12-15,21,26H,9-11H2,1-3H3
InChIKeyAMHGUHUPEOXNCU-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.23
Rot. Bonds10

About 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide

2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 67152953) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
PubChem CID67152953
Molecular FormulaC23H26N4O4S3
Molecular Weight518.69 g/mol
Exact Mass518.11
IUPAC Name2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C23H26N4O4S3/c1-15(2)10-27(11-19-13-33-16(3)25-19)23(28)21(9-18-12-32-14-24-18)26-34(29,30)20-4-5-22-17(8-20)6-7-31-22/h4-8,12-15,21,26H,9-11H2,1-3H3
InChIKeyAMHGUHUPEOXNCU-UHFFFAOYSA-N
XLogP4.23
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide (CID 67152953) is 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is Cc1nc(CN(CC(C)C)C(=O)C(Cc2cscn2)NS(=O)(=O)c2ccc3occc3c2)cs1.
What is the InChIKey of 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is AMHGUHUPEOXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c1-15(2)10-27(11-19-13-33-16(3)25-19)23(28)21(9-18-12-32-14-24-18)26-34(29,30)20-4-5-22-17(8-20)6-7-31-22/h4-8,12-15,21,26H,9-11H2,1-3H3.
What are the key properties of 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide?
2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 518.69 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 67152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).