ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate

C21H26N2O4S — CID 3885292

IUPACethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C2CC2c2ccccc2)n1
InChIInChI=1S/C21H26N2O4S/c1-3-27-21(25)18-14-28-19(22-18)13-23(10-7-11-26-2)20(24)17-12-16(17)15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyTVQNNQIOEMBUDQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.49
Rot. Bonds10

About ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3885292) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3885292
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCCOC)C(=O)C2CC2c2ccccc2)n1
InChIInChI=1S/C21H26N2O4S/c1-3-27-21(25)18-14-28-19(22-18)13-23(10-7-11-26-2)20(24)17-12-16(17)15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3
InChIKeyTVQNNQIOEMBUDQ-UHFFFAOYSA-N
XLogP3.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4666400
ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4031738
2-[[(2-phenylcyclopropanecarbonyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4031668
ethyl 2-[[2,2-dimethylpropanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3881091
ethyl 2-[[dodecanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3260168
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
methyl 2-[[(4-ethoxy-4-oxobutanoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5022880
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
methyl 2-[[cyclohexanecarbonyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766774
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
ethyl 2-[[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3876939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3885292) is ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCCOC)C(=O)C2CC2c2ccccc2)n1.
What is the InChIKey of ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TVQNNQIOEMBUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-27-21(25)18-14-28-19(22-18)13-23(10-7-11-26-2)20(24)17-12-16(17)15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methoxypropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3885292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).