3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

C20H20N4O5S — CID 39636641

IUPAC3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)NCCNc2ccccc2[N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C20H20N4O5S/c1-28-19-10-14(6-7-18(19)29-11-15-12-30-13-23-15)20(25)22-9-8-21-16-4-2-3-5-17(16)24(26)27/h2-7,10,12-13,21H,8-9,11H2,1H3,(H,22,25)
InChIKeyGMCSSIDGMYAHOR-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.48
Rot. Bonds10

About 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 39636641) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID39636641
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)NCCNc2ccccc2[N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C20H20N4O5S/c1-28-19-10-14(6-7-18(19)29-11-15-12-30-13-23-15)20(25)22-9-8-21-16-4-2-3-5-17(16)24(26)27/h2-7,10,12-13,21H,8-9,11H2,1H3,(H,22,25)
InChIKeyGMCSSIDGMYAHOR-UHFFFAOYSA-N
XLogP3.48
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
N-(2-hydroxypropyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78855067
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46586430
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 39636641) is 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is COc1cc(C(=O)NCCNc2ccccc2[N+](=O)[O-])ccc1OCc1cscn1.
What is the InChIKey of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is GMCSSIDGMYAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-28-19-10-14(6-7-18(19)29-11-15-12-30-13-23-15)20(25)22-9-8-21-16-4-2-3-5-17(16)24(26)27/h2-7,10,12-13,21H,8-9,11H2,1H3,(H,22,25).
What are the key properties of 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 428.47 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 39636641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).