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

C24H34N2O3S — CID 3400603

IUPACethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C24H34N2O3S/c1-6-8-9-10-11-18-12-14-19(15-13-18)22(27)26(24(3,4)5)16-21-25-20(17-30-21)23(28)29-7-2/h12-15,17H,6-11,16H2,1-5H3
InChIKeyJEJNVEPUGIJORB-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.88
Rot. Bonds10

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

ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3400603) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3400603
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Nameethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C24H34N2O3S/c1-6-8-9-10-11-18-12-14-19(15-13-18)22(27)26(24(3,4)5)16-21-25-20(17-30-21)23(28)29-7-2/h12-15,17H,6-11,16H2,1-5H3
InChIKeyJEJNVEPUGIJORB-UHFFFAOYSA-N
XLogP5.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 5018167
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[tert-butyl(furan-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768154
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3400603) is ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JEJNVEPUGIJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-6-8-9-10-11-18-12-14-19(15-13-18)22(27)26(24(3,4)5)16-21-25-20(17-30-21)23(28)29-7-2/h12-15,17H,6-11,16H2,1-5H3.
What are the key properties of ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3400603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).