N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C23H20N4O6S — CID 108738222

IUPACN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2C)cc1C
InChIInChI=1S/C23H20N4O6S/c1-12-11-14(7-8-17(12)33-3)20-13(2)34-23(25-20)24-18(28)9-10-26-21(29)15-5-4-6-16(27(31)32)19(15)22(26)30/h4-8,11H,9-10H2,1-3H3,(H,24,25,28)
InChIKeyVPYFDWWGLLAUBV-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.97
Rot. Bonds7

About N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108738222) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108738222
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2C)cc1C
InChIInChI=1S/C23H20N4O6S/c1-12-11-14(7-8-17(12)33-3)20-13(2)34-23(25-20)24-18(28)9-10-26-21(29)15-5-4-6-16(27(31)32)19(15)22(26)30/h4-8,11H,9-10H2,1-3H3,(H,24,25,28)
InChIKeyVPYFDWWGLLAUBV-UHFFFAOYSA-N
XLogP3.97
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.97
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'}

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19197239
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108738319
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 19228391
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 19197386
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 108738339

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 108738222) is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1ccc(-c2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2C)cc1C.
What is the InChIKey of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is VPYFDWWGLLAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-12-11-14(7-8-17(12)33-3)20-13(2)34-23(25-20)24-18(28)9-10-26-21(29)15-5-4-6-16(27(31)32)19(15)22(26)30/h4-8,11H,9-10H2,1-3H3,(H,24,25,28).
What are the key properties of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 480.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108738222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).