N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C20H19N3O5S — CID 108738319

IUPACN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1ccc(-c2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2C)cc1C
InChIInChI=1S/C20H19N3O5S/c1-12-10-14(4-9-17(12)27-3)19-13(2)29-20(22-19)21-18(24)11-28-16-7-5-15(6-8-16)23(25)26/h4-10H,11H2,1-3H3,(H,21,22,24)
InChIKeyLYDVIPGQZJUYON-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 108738319) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID108738319
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCOc1ccc(-c2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2C)cc1C
InChIInChI=1S/C20H19N3O5S/c1-12-10-14(4-9-17(12)27-3)19-13(2)29-20(22-19)21-18(24)11-28-16-7-5-15(6-8-16)23(25)26/h4-10H,11H2,1-3H3,(H,21,22,24)
InChIKeyLYDVIPGQZJUYON-UHFFFAOYSA-N
XLogP4.36
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.36
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'}

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Related Compounds

N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 12525792
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406871
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 108738339
2-(3,4-dimethylphenoxy)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 19217567
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 18279241
(E)-3-(4-ethoxyphenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 108761118
2-(3,4-dimethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19176250
2,2,2-trichloro-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 108738227
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108738222
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-phenylphenoxy)acetamide
CID 19196756

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 108738319) is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is COc1ccc(-c2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2C)cc1C.
What is the InChIKey of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is LYDVIPGQZJUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-10-14(4-9-17(12)27-3)19-13(2)29-20(22-19)21-18(24)11-28-16-7-5-15(6-8-16)23(25)26/h4-10H,11H2,1-3H3,(H,21,22,24).
What are the key properties of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 413.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 108738319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).