N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide

C24H24N4O3S — CID 70681807

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C24H24N4O3S/c1-16(29)27-9-11-28(12-10-27)21-5-3-2-4-19(21)25-23(30)20-15-32-24(26-20)18-6-7-22-17(14-18)8-13-31-22/h2-7,14-15H,8-13H2,1H3,(H,25,30)
InChIKeyBWEHDKHJYXMOIG-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.67
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 70681807) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID70681807
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C24H24N4O3S/c1-16(29)27-9-11-28(12-10-27)21-5-3-2-4-19(21)25-23(30)20-15-32-24(26-20)18-6-7-22-17(14-18)8-13-31-22/h2-7,14-15H,8-13H2,1H3,(H,25,30)
InChIKeyBWEHDKHJYXMOIG-UHFFFAOYSA-N
XLogP3.67
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide (CID 70681807) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide is CC(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is BWEHDKHJYXMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16(29)27-9-11-28(12-10-27)21-5-3-2-4-19(21)25-23(30)20-15-32-24(26-20)18-6-7-22-17(14-18)8-13-31-22/h2-7,14-15H,8-13H2,1H3,(H,25,30).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70681807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).