ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

C20H27N3O3S2 — CID 5102476

IUPACethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCCCC(N)c1nc(C(=O)NC(CSCc2ccccc2)C(=O)OCC)cs1
InChIInChI=1S/C20H27N3O3S2/c1-3-8-15(21)19-23-16(13-28-19)18(24)22-17(20(25)26-4-2)12-27-11-14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,3-4,8,11-12,21H2,1-2H3,(H,22,24)
InChIKeyYWWREVYVWJIFGU-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.54
Rot. Bonds11

About ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate

ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 5102476) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
PubChem CID5102476
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Nameethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
SMILESCCCC(N)c1nc(C(=O)NC(CSCc2ccccc2)C(=O)OCC)cs1
InChIInChI=1S/C20H27N3O3S2/c1-3-8-15(21)19-23-16(13-28-19)18(24)22-17(20(25)26-4-2)12-27-11-14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,3-4,8,11-12,21H2,1-2H3,(H,22,24)
InChIKeyYWWREVYVWJIFGU-UHFFFAOYSA-N
XLogP3.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 3875360
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
2-(1-aminobutyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3734938
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
2-(1-aminobutyl)-N-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3790285
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3352343
2-(1-aminobutyl)-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3832974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate (CID 5102476) is ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is CCCC(N)c1nc(C(=O)NC(CSCc2ccccc2)C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is YWWREVYVWJIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-3-8-15(21)19-23-16(13-28-19)18(24)22-17(20(25)26-4-2)12-27-11-14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,3-4,8,11-12,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate?
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 421.59 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 5102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).