methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate

C16H21N3O2S — CID 120901542

IUPACmethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate
SMILESCCC(c1ccccc1)N(CC(=O)OC)Cc1cnc(N)s1
InChIInChI=1S/C16H21N3O2S/c1-3-14(12-7-5-4-6-8-12)19(11-15(20)21-2)10-13-9-18-16(17)22-13/h4-9,14H,3,10-11H2,1-2H3,(H2,17,18)
InChIKeyZMGVGCFOEHBKPU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.85
Rot. Bonds7

About methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate

methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate (PubChem CID 120901542) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate
PubChem CID120901542
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate
SMILESCCC(c1ccccc1)N(CC(=O)OC)Cc1cnc(N)s1
InChIInChI=1S/C16H21N3O2S/c1-3-14(12-7-5-4-6-8-12)19(11-15(20)21-2)10-13-9-18-16(17)22-13/h4-9,14H,3,10-11H2,1-2H3,(H2,17,18)
InChIKeyZMGVGCFOEHBKPU-UHFFFAOYSA-N
XLogP2.85
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylpropyl]amino]acetate
CID 97096395
5-[[benzyl(butan-2-yl)amino]methyl]-1,3-thiazol-2-amine
CID 120897590
methyl 3-[(2-amino-1,3-thiazol-5-yl)methyl-ethylamino]propanoate
CID 120899079
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
CID 120898778
5-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-amine
CID 79772479
methyl 2-[[(1S)-1-phenylpropyl]-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]acetate
CID 97025897
2-[(2-amino-1,3-thiazol-5-yl)methyl-ethylamino]-N-ethylacetamide;hydrochloride
CID 120897609
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylsulfanyl]acetate
CID 79774327
2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methoxyethyl)amino]propanamide
CID 120900081
2-[(2-amino-1,3-thiazol-5-yl)methyl-propylamino]-N-(2-methylphenyl)propanamide
CID 120904023
2-(2-amino-1,3-thiazol-5-yl)acetic acid;methoxymethane
CID 126619372
methyl N-ethyl-N-[(1R)-1-phenylpropyl]carbamate
CID 143937695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate?
The IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate (CID 120901542) is methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate is CCC(c1ccccc1)N(CC(=O)OC)Cc1cnc(N)s1.
What is the InChIKey of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate?
The InChIKey is ZMGVGCFOEHBKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-14(12-7-5-4-6-8-12)19(11-15(20)21-2)10-13-9-18-16(17)22-13/h4-9,14H,3,10-11H2,1-2H3,(H2,17,18).
What are the key properties of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate?
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate has a molecular weight of 319.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(1-phenylpropyl)amino]acetate is sourced from PubChem (CID 120901542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).