methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

C17H21N3O3S2 — CID 3528961

IUPACmethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C17H21N3O3S2/c1-11(18)16-20-13(10-25-16)15(21)19-14(17(22)23-2)9-24-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21)
InChIKeyMIUJGLZGLNEWBZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.37
Rot. Bonds8

About methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 3528961) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
PubChem CID3528961
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C17H21N3O3S2/c1-11(18)16-20-13(10-25-16)15(21)19-14(17(22)23-2)9-24-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21)
InChIKeyMIUJGLZGLNEWBZ-UHFFFAOYSA-N
XLogP2.37
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate with MolForge

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Related Compounds

methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 3875360
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
CID 66388109
(2R)-5-amino-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-5-oxopentanoic acid
CID 107830223
2-(1-aminoethyl)-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66375369
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-phenylpropan-1-one
CID 116585753
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843
2-(1-aminoethyl)-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-1,3-thiazole-4-carboxamide
CID 66389833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (CID 3528961) is methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is COC(=O)C(CSCc1ccccc1)NC(=O)c1csc(C(C)N)n1.
What is the InChIKey of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is MIUJGLZGLNEWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11(18)16-20-13(10-25-16)15(21)19-14(17(22)23-2)9-24-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 379.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 3528961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).