4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide

C21H19N3O3S2 — CID 90546874

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O3S2/c1-13-17(29-19(23-13)16-8-5-11-28-16)12-22-18(25)9-4-10-24-20(26)14-6-2-3-7-15(14)21(24)27/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,22,25)
InChIKeyZVWMMZLHMVKOGC-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.87
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide (PubChem CID 90546874) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide
PubChem CID90546874
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O3S2/c1-13-17(29-19(23-13)16-8-5-11-28-16)12-22-18(25)9-4-10-24-20(26)14-6-2-3-7-15(14)21(24)27/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,22,25)
InChIKeyZVWMMZLHMVKOGC-UHFFFAOYSA-N
XLogP3.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.87
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

N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
CID 90546787
4-(1,3-dioxoisoindol-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 92801404
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-naphthalen-1-ylacetamide
CID 90546719
2-acetamido-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546880
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-phenoxyacetamide
CID 90546642
2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]propanamide
CID 90546705
(E)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 90546808
1-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 90546800
1-(2-methylphenyl)-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 71795436
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90546415
2-methoxy-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzamide
CID 90546701
(2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97104647

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide (CID 90546874) is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide is Cc1nc(-c2cccs2)sc1CNC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide?
The InChIKey is ZVWMMZLHMVKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-17(29-19(23-13)16-8-5-11-28-16)12-22-18(25)9-4-10-24-20(26)14-6-2-3-7-15(14)21(24)27/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,22,25).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide has a molecular weight of 425.54 g/mol, XLogP of 3.87, 7 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-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 90546874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).