4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide

C19H14N4O5S2 — CID 108742114

IUPAC4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C19H14N4O5S2/c24-16(21-19-20-14(10-30-19)15-3-2-8-29-15)4-1-7-22-17(25)12-6-5-11(23(27)28)9-13(12)18(22)26/h2-3,5-6,8-10H,1,4,7H2,(H,20,21,24)
InChIKeyWDPHQZHKFGRHTL-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.79
Rot. Bonds7

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

4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 108742114) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
PubChem CID108742114
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC Name4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C19H14N4O5S2/c24-16(21-19-20-14(10-30-19)15-3-2-8-29-15)4-1-7-22-17(25)12-6-5-11(23(27)28)9-13(12)18(22)26/h2-3,5-6,8-10H,1,4,7H2,(H,20,21,24)
InChIKeyWDPHQZHKFGRHTL-UHFFFAOYSA-N
XLogP3.79
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 35721990
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 36668177
5-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791353
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791355
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
CID 108744031
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 16592789
N-[3-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]pyridine-3-carboxamide
CID 108925199
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (CID 108742114) is 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1nc(-c2cccs2)cs1.
What is the InChIKey of 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is WDPHQZHKFGRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c24-16(21-19-20-14(10-30-19)15-3-2-8-29-15)4-1-7-22-17(25)12-6-5-11(23(27)28)9-13(12)18(22)26/h2-3,5-6,8-10H,1,4,7H2,(H,20,21,24).
What are the key properties of 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 442.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 108742114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).