methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate

C16H19N3O3S — CID 119766767

IUPACmethyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)CC(C)N)s2)c1
InChIInChI=1S/C16H19N3O3S/c1-10(17)6-14(20)19-16-18-9-13(23-16)8-11-4-3-5-12(7-11)15(21)22-2/h3-5,7,9-10H,6,8,17H2,1-2H3,(H,18,19,20)
InChIKeyWDVVGFDBDVOUSA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.20
Rot. Bonds6

About methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate

methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 119766767) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID119766767
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)CC(C)N)s2)c1
InChIInChI=1S/C16H19N3O3S/c1-10(17)6-14(20)19-16-18-9-13(23-16)8-11-4-3-5-12(7-11)15(21)22-2/h3-5,7,9-10H,6,8,17H2,1-2H3,(H,18,19,20)
InChIKeyWDVVGFDBDVOUSA-UHFFFAOYSA-N
XLogP2.20
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 119313792
3-amino-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119698306
methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
CID 95279728
methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 120930120
4-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide;hydrochloride
CID 120590420
3-amino-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119698331
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300
2-amino-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxypropanamide;hydrochloride
CID 120985647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate (CID 119766767) is methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate is COC(=O)c1cccc(Cc2cnc(NC(=O)CC(C)N)s2)c1.
What is the InChIKey of methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is WDVVGFDBDVOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10(17)6-14(20)19-16-18-9-13(23-16)8-11-4-3-5-12(7-11)15(21)22-2/h3-5,7,9-10H,6,8,17H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate?
methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 119766767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).