ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C22H30N4O6S — CID 55477766

IUPACethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H30N4O6S/c1-5-7-8-12-25(22-24-15(3)19(33-22)21(28)32-6-2)20(27)16-9-10-17(23-11-13-31-4)18(14-16)26(29)30/h9-10,14,23H,5-8,11-13H2,1-4H3
InChIKeyLPMKREZNZHFTHH-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.43
Rot. Bonds13

About ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55477766) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55477766
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Nameethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H30N4O6S/c1-5-7-8-12-25(22-24-15(3)19(33-22)21(28)32-6-2)20(27)16-9-10-17(23-11-13-31-4)18(14-16)26(29)30/h9-10,14,23H,5-8,11-13H2,1-4H3
InChIKeyLPMKREZNZHFTHH-UHFFFAOYSA-N
XLogP4.43
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55394027
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758341
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55477766) is ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LPMKREZNZHFTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S/c1-5-7-8-12-25(22-24-15(3)19(33-22)21(28)32-6-2)20(27)16-9-10-17(23-11-13-31-4)18(14-16)26(29)30/h9-10,14,23H,5-8,11-13H2,1-4H3.
What are the key properties of ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55477766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).