N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide

C21H16N4O4S — CID 153385466

IUPACN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1ocnc1-c1ccccn1
InChIInChI=1S/C21H16N4O4S/c22-20(27)18(26)15(9-12-10-30-16-7-2-1-5-13(12)16)25-21(28)19-17(24-11-29-19)14-6-3-4-8-23-14/h1-8,10-11,15H,9H2,(H2,22,27)(H,25,28)
InChIKeyHQQOHYHCAYWCAB-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.35
Rot. Bonds7

About N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide

N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide (PubChem CID 153385466) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
PubChem CID153385466
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1ocnc1-c1ccccn1
InChIInChI=1S/C21H16N4O4S/c22-20(27)18(26)15(9-12-10-30-16-7-2-1-5-13(12)16)25-21(28)19-17(24-11-29-19)14-6-3-4-8-23-14/h1-8,10-11,15H,9H2,(H2,22,27)(H,25,28)
InChIKeyHQQOHYHCAYWCAB-UHFFFAOYSA-N
XLogP2.35
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide (CID 153385466) is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide is NC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1ocnc1-c1ccccn1.
What is the InChIKey of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide?
The InChIKey is HQQOHYHCAYWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c22-20(27)18(26)15(9-12-10-30-16-7-2-1-5-13(12)16)25-21(28)19-17(24-11-29-19)14-6-3-4-8-23-14/h1-8,10-11,15H,9H2,(H2,22,27)(H,25,28).
What are the key properties of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide?
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 153385466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).