ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H27N3O3S — CID 112800231

IUPACethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN(Cc2ccccc2)C(C)C2CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-3-27-20(26)11-18-14-28-21(22-18)23-19(25)13-24(15(2)17-9-10-17)12-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,22,23,25)
InChIKeyPMRVMLPPVOPMRX-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.49
Rot. Bonds10

About ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 112800231) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID112800231
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN(Cc2ccccc2)C(C)C2CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-3-27-20(26)11-18-14-28-21(22-18)23-19(25)13-24(15(2)17-9-10-17)12-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,22,23,25)
InChIKeyPMRVMLPPVOPMRX-UHFFFAOYSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22198118
ethyl 2-[2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 84571978
ethyl 2-[2-(2-benzylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23886497
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806429
ethyl 2-[2-[[2-(thian-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 80710853
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-[2-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 16602610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 112800231) is ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN(Cc2ccccc2)C(C)C2CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PMRVMLPPVOPMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-27-20(26)11-18-14-28-21(22-18)23-19(25)13-24(15(2)17-9-10-17)12-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[benzyl(1-cyclopropylethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 112800231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).