ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H27N3O4S — CID 55493868

IUPACethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCNC(=O)Cc2ccccc2)nc1C
InChIInChI=1S/C25H27N3O4S/c1-3-32-24(31)23-18(2)27-25(33-23)28(17-20-12-8-5-9-13-20)22(30)14-15-26-21(29)16-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3,(H,26,29)
InChIKeyIPEDMVRCNZYJHX-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.91
Rot. Bonds10

About ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55493868) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55493868
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCNC(=O)Cc2ccccc2)nc1C
InChIInChI=1S/C25H27N3O4S/c1-3-32-24(31)23-18(2)27-25(33-23)28(17-20-12-8-5-9-13-20)22(30)14-15-26-21(29)16-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3,(H,26,29)
InChIKeyIPEDMVRCNZYJHX-UHFFFAOYSA-N
XLogP3.91
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544007
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
ethyl 2-[benzyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544006
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2390390
ethyl 2-[benzyl(2-phenylsulfanylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478595

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55493868) is ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCNC(=O)Cc2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IPEDMVRCNZYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-3-32-24(31)23-18(2)27-25(33-23)28(17-20-12-8-5-9-13-20)22(30)14-15-26-21(29)16-19-10-6-4-7-11-19/h4-13H,3,14-17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).