N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C20H23N3O3S — CID 46592044

IUPACN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCN(C)C(CNC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccsc1
InChIInChI=1S/C20H23N3O3S/c1-22(2)17(14-9-11-27-13-14)12-21-18(24)8-5-10-23-19(25)15-6-3-4-7-16(15)20(23)26/h3-4,6-7,9,11,13,17H,5,8,10,12H2,1-2H3,(H,21,24)
InChIKeyPQNJKVLDSKTZPE-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.54
Rot. Bonds8

About N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 46592044) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID46592044
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCN(C)C(CNC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccsc1
InChIInChI=1S/C20H23N3O3S/c1-22(2)17(14-9-11-27-13-14)12-21-18(24)8-5-10-23-19(25)15-6-3-4-7-16(15)20(23)26/h3-4,6-7,9,11,13,17H,5,8,10,12H2,1-2H3,(H,21,24)
InChIKeyPQNJKVLDSKTZPE-UHFFFAOYSA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51265030
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-phenylpropanamide
CID 16931154
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8504380
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]propanamide
CID 55660187
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42987393
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,3-diphenylpropanamide
CID 32631467
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27230477
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-(2-fluorophenyl)acetamide
CID 32631324
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 16931487
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 32634277
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110407023
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 46592044) is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CN(C)C(CNC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccsc1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is PQNJKVLDSKTZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22(2)17(14-9-11-27-13-14)12-21-18(24)8-5-10-23-19(25)15-6-3-4-7-16(15)20(23)26/h3-4,6-7,9,11,13,17H,5,8,10,12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 385.49 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 46592044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).