2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide

C20H20N4O5S — CID 16963194

IUPAC2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C20H20N4O5S/c1-28-10-9-21-17-8-5-14(24(26)27)11-16(17)19(25)23-20-22-18(12-30-20)13-3-6-15(29-2)7-4-13/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyCEMIYNMGODPTNZ-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.04
Rot. Bonds9

About 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide

2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (PubChem CID 16963194) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
PubChem CID16963194
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C20H20N4O5S/c1-28-10-9-21-17-8-5-14(24(26)27)11-16(17)19(25)23-20-22-18(12-30-20)13-3-6-15(29-2)7-4-13/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,23,25)
InChIKeyCEMIYNMGODPTNZ-UHFFFAOYSA-N
XLogP4.04
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.04
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

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963342
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963254
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963337
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963292
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 17403542
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide (CID 16963194) is 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
The InChIKey is CEMIYNMGODPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-28-10-9-21-17-8-5-14(24(26)27)11-16(17)19(25)23-20-22-18(12-30-20)13-3-6-15(29-2)7-4-13/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide?
2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide has a molecular weight of 428.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 16963194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).