4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide

C24H27N5O4S — CID 121090941

IUPAC4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Cn2cnc(-c3cccs3)cc2=O)cc1
InChIInChI=1S/C24H27N5O4S/c1-24(2,3)23(33)28-17-8-6-16(7-9-17)22(32)26-11-10-25-20(30)14-29-15-27-18(13-21(29)31)19-5-4-12-34-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,25,30)(H,26,32)(H,28,33)
InChIKeyDJKXFXBVWFNFOZ-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.50
Rot. Bonds8

About 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide

4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide (PubChem CID 121090941) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide
PubChem CID121090941
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Cn2cnc(-c3cccs3)cc2=O)cc1
InChIInChI=1S/C24H27N5O4S/c1-24(2,3)23(33)28-17-8-6-16(7-9-17)22(32)26-11-10-25-20(30)14-29-15-27-18(13-21(29)31)19-5-4-12-34-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,25,30)(H,26,32)(H,28,33)
InChIKeyDJKXFXBVWFNFOZ-UHFFFAOYSA-N
XLogP2.50
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090832
N-(3,5-dimethylphenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090808
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090879
N-[2-[[2-[4-(furan-2-yl)-6-oxopyrimidin-1-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide
CID 121090735
N-(3,4-dimethoxyphenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090785
N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 121051981
2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)-N-quinolin-6-ylacetamide
CID 121090934
4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
CID 90517835
N-(2,4-dimethoxyphenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090783
4-(cyclopropanecarbonylamino)-N-[2-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanoylamino]ethyl]benzamide
CID 121076669
N-(2-methylquinolin-5-yl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090936
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 121169618

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide (CID 121090941) is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide is CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)Cn2cnc(-c3cccs3)cc2=O)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is DJKXFXBVWFNFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-24(2,3)23(33)28-17-8-6-16(7-9-17)22(32)26-11-10-25-20(30)14-29-15-27-18(13-21(29)31)19-5-4-12-34-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,25,30)(H,26,32)(H,28,33).
What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide?
4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 481.58 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 121090941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).