ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H29N3O4S — CID 5205664

IUPACethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C21H29N3O4S/c1-5-27-17-9-7-16(8-10-17)22-21(26)24(12-11-15(3)4)13-19-23-18(14-29-19)20(25)28-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)
InChIKeyOQQWEOAIVMJAED-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.80
Rot. Bonds10

About ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5205664) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5205664
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C21H29N3O4S/c1-5-27-17-9-7-16(8-10-17)22-21(26)24(12-11-15(3)4)13-19-23-18(14-29-19)20(25)28-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)
InChIKeyOQQWEOAIVMJAED-UHFFFAOYSA-N
XLogP4.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3528594
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198407
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
ethyl 2-[[(3,4-difluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4584309
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
ethyl 2-[[(2-methylphenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198268
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3411938
2-[[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4693411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 5205664) is ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc(OCC)cc2)n1.
What is the InChIKey of ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OQQWEOAIVMJAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-5-27-17-9-7-16(8-10-17)22-21(26)24(12-11-15(3)4)13-19-23-18(14-29-19)20(25)28-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26).
What are the key properties of ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5205664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).