ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate

C26H30N2O4S — CID 143733072

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCCc2ccccc2)C(=O)OC(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-5-31-23(29)21-22(20-16-10-7-11-17-20)33-24(27-21)28(25(30)32-26(2,3)4)18-12-15-19-13-8-6-9-14-19/h6-11,13-14,16-17H,5,12,15,18H2,1-4H3
InChIKeyBIUBNPPNXZFNKK-UHFFFAOYSA-N
MW466.60 g/mol
LogP6.36
Rot. Bonds8

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 143733072) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID143733072
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCCc2ccccc2)C(=O)OC(C)(C)C)sc1-c1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-5-31-23(29)21-22(20-16-10-7-11-17-20)33-24(27-21)28(25(30)32-26(2,3)4)18-12-15-19-13-8-6-9-14-19/h6-11,13-14,16-17H,5,12,15,18H2,1-4H3
InChIKeyBIUBNPPNXZFNKK-UHFFFAOYSA-N
XLogP6.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291551
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 2-(2-bromoethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 174600643
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 2-(acetyloxymethyl)-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291434
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-formyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291290
ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
CID 122522213
tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
CID 91247283
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 143733072) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCCc2ccccc2)C(=O)OC(C)(C)C)sc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is BIUBNPPNXZFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-5-31-23(29)21-22(20-16-10-7-11-17-20)33-24(27-21)28(25(30)32-26(2,3)4)18-12-15-19-13-8-6-9-14-19/h6-11,13-14,16-17H,5,12,15,18H2,1-4H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143733072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).