ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

C26H30N2O5S — CID 70348151

IUPACethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)cc(OC)c2)sc1C
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(30)24-18(2)34-23(27-24)17-28(13-9-12-19-10-7-6-8-11-19)25(29)20-14-21(31-3)16-22(15-20)32-4/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3
InChIKeySMDFYIQPMFGOEU-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.92
Rot. Bonds11

About ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 70348151) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID70348151
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)cc(OC)c2)sc1C
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(30)24-18(2)34-23(27-24)17-28(13-9-12-19-10-7-6-8-11-19)25(29)20-14-21(31-3)16-22(15-20)32-4/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3
InChIKeySMDFYIQPMFGOEU-UHFFFAOYSA-N
XLogP4.92
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 70348151) is ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)cc(OC)c2)sc1C.
What is the InChIKey of ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is SMDFYIQPMFGOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-33-26(30)24-18(2)34-23(27-24)17-28(13-9-12-19-10-7-6-8-11-19)25(29)20-14-21(31-3)16-22(15-20)32-4/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3.
What are the key properties of ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).