methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H28N2O3S — CID 3347913

IUPACmethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-7-8-15-9-11-16(12-10-15)19(24)23(21(2,3)4)13-18-22-17(14-27-18)20(25)26-5/h9-12,14H,6-8,13H2,1-5H3
InChIKeyDEZCIQWYMRHWIC-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.71
Rot. Bonds7

About methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3347913) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3347913
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Namemethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-6-7-8-15-9-11-16(12-10-15)19(24)23(21(2,3)4)13-18-22-17(14-27-18)20(25)26-5/h9-12,14H,6-8,13H2,1-5H3
InChIKeyDEZCIQWYMRHWIC-UHFFFAOYSA-N
XLogP4.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 5018167
methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766718
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766914
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3347913) is methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCc1ccc(C(=O)N(Cc2nc(C(=O)OC)cs2)C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DEZCIQWYMRHWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-6-7-8-15-9-11-16(12-10-15)19(24)23(21(2,3)4)13-18-22-17(14-27-18)20(25)26-5/h9-12,14H,6-8,13H2,1-5H3.
What are the key properties of methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).