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

C17H16N4O5S — CID 108737328

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1nc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1
InChIInChI=1S/C17H16N4O5S/c1-10-19-11(9-27-10)8-18-14(22)6-3-7-20-16(23)12-4-2-5-13(21(25)26)15(12)17(20)24/h2,4-5,9H,3,6-8H2,1H3,(H,18,22)
InChIKeyCFULLLPUPZDMBY-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.05
Rot. Bonds7

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 108737328) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID108737328
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1nc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1
InChIInChI=1S/C17H16N4O5S/c1-10-19-11(9-27-10)8-18-14(22)6-3-7-20-16(23)12-4-2-5-13(21(25)26)15(12)17(20)24/h2,4-5,9H,3,6-8H2,1H3,(H,18,22)
InChIKeyCFULLLPUPZDMBY-UHFFFAOYSA-N
XLogP2.05
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 108737435
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
CID 108731973
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
CID 108744031

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 108737328) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is Cc1nc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is CFULLLPUPZDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-10-19-11(9-27-10)8-18-14(22)6-3-7-20-16(23)12-4-2-5-13(21(25)26)15(12)17(20)24/h2,4-5,9H,3,6-8H2,1H3,(H,18,22).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 388.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 108737328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).