4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide

C21H20N4O3S — CID 122265180

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCC(c1cccs1)n1cccn1
InChIInChI=1S/C21H20N4O3S/c26-19(22-14-17(18-8-4-13-29-18)25-12-5-10-23-25)9-3-11-24-20(27)15-6-1-2-7-16(15)21(24)28/h1-2,4-8,10,12-13,17H,3,9,11,14H2,(H,22,26)
InChIKeyFSVWRUMWBGFSOR-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.73
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide

4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide (PubChem CID 122265180) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
PubChem CID122265180
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCC(c1cccs1)n1cccn1
InChIInChI=1S/C21H20N4O3S/c26-19(22-14-17(18-8-4-13-29-18)25-12-5-10-23-25)9-3-11-24-20(27)15-6-1-2-7-16(15)21(24)28/h1-2,4-8,10,12-13,17H,3,9,11,14H2,(H,22,26)
InChIKeyFSVWRUMWBGFSOR-UHFFFAOYSA-N
XLogP2.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylsulfanyl-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)propanamide
CID 122265128
methyl N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)carbamate
CID 122265033
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 46522651
2-(4-fluorophenyl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)acetamide
CID 122265077
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8504380
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 55661677
[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504381
2-fluoro-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)benzamide
CID 122265055
4-fluoro-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)benzamide
CID 122265056
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 112503950
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46592044
N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 122265113

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide (CID 122265180) is 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NCC(c1cccs1)n1cccn1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide?
The InChIKey is FSVWRUMWBGFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-19(22-14-17(18-8-4-13-29-18)25-12-5-10-23-25)9-3-11-24-20(27)15-6-1-2-7-16(15)21(24)28/h1-2,4-8,10,12-13,17H,3,9,11,14H2,(H,22,26).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide has a molecular weight of 408.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 122265180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).