N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C25H24N4O5S — CID 108737435

IUPACN-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1ccccc1-c1nc(CNC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1
InChIInChI=1S/C25H24N4O5S/c1-16-8-4-5-9-18(16)23-27-17(15-35-23)14-26-21(30)12-3-2-6-13-28-24(31)19-10-7-11-20(29(33)34)22(19)25(28)32/h4-5,7-11,15H,2-3,6,12-14H2,1H3,(H,26,30)
InChIKeyKQPWUAYDXKAAPZ-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.50
Rot. Bonds10

About N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 108737435) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID108737435
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC NameN-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCc1ccccc1-c1nc(CNC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1
InChIInChI=1S/C25H24N4O5S/c1-16-8-4-5-9-18(16)23-27-17(15-35-23)14-26-21(30)12-3-2-6-13-28-24(31)19-10-7-11-20(29(33)34)22(19)25(28)32/h4-5,7-11,15H,2-3,6,12-14H2,1H3,(H,26,30)
InChIKeyKQPWUAYDXKAAPZ-UHFFFAOYSA-N
XLogP4.50
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108737328
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]butanamide
CID 108737483
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-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)hexanamide
CID 108744031
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 108737435) is N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is Cc1ccccc1-c1nc(CNC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cs1.
What is the InChIKey of N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is KQPWUAYDXKAAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-16-8-4-5-9-18(16)23-27-17(15-35-23)14-26-21(30)12-3-2-6-13-28-24(31)19-10-7-11-20(29(33)34)22(19)25(28)32/h4-5,7-11,15H,2-3,6,12-14H2,1H3,(H,26,30).
What are the key properties of N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 492.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 108737435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).