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

C22H30N2O3S — CID 4222839

IUPACethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S/c1-6-8-9-16-10-12-17(13-11-16)20(25)24(22(3,4)5)14-19-23-18(15-28-19)21(26)27-7-2/h10-13,15H,6-9,14H2,1-5H3
InChIKeyKELJOVDBJUWBPD-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.10
Rot. Bonds8

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

ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4222839) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4222839
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Nameethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S/c1-6-8-9-16-10-12-17(13-11-16)20(25)24(22(3,4)5)14-19-23-18(15-28-19)21(26)27-7-2/h10-13,15H,6-9,14H2,1-5H3
InChIKeyKELJOVDBJUWBPD-UHFFFAOYSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 5018167
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[tert-butyl(furan-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768154
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[tert-butyl(2-chloropropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768162
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
methyl 2-[[tert-butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197561
ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 4222839) is ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KELJOVDBJUWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-6-8-9-16-10-12-17(13-11-16)20(25)24(22(3,4)5)14-19-23-18(15-28-19)21(26)27-7-2/h10-13,15H,6-9,14H2,1-5H3.
What are the key properties of ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 5.10, 8 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-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4222839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).