methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride

C19H24ClN3O4S — CID 120930120

IUPACmethyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)C3(CN)CCOCC3)s2)c1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-25-16(23)14-4-2-3-13(9-14)10-15-11-21-18(27-15)22-17(24)19(12-20)5-7-26-8-6-19;/h2-4,9,11H,5-8,10,12,20H2,1H3,(H,21,22,24);1H
InChIKeyXTKCSPLTZIZERY-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride

methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride (PubChem CID 120930120) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
PubChem CID120930120
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Namemethyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)C3(CN)CCOCC3)s2)c1.Cl
InChIInChI=1S/C19H23N3O4S.ClH/c1-25-16(23)14-4-2-3-13(9-14)10-15-11-21-18(27-15)22-17(24)19(12-20)5-7-26-8-6-19;/h2-4,9,11H,5-8,10,12,20H2,1H3,(H,21,22,24);1H
InChIKeyXTKCSPLTZIZERY-UHFFFAOYSA-N
XLogP2.64
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 119313792
methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
CID 95279728
methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
CID 119766767
N-(5-acetyl-1,3-thiazol-2-yl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120933971
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120926095
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride
CID 120939703
methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 112812076
1-fluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 167862447
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120918147
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167327072
4-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide;hydrochloride
CID 120590420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride (CID 120930120) is methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride is COC(=O)c1cccc(Cc2cnc(NC(=O)C3(CN)CCOCC3)s2)c1.Cl.
What is the InChIKey of methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
The InChIKey is XTKCSPLTZIZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S.ClH/c1-25-16(23)14-4-2-3-13(9-14)10-15-11-21-18(27-15)22-17(24)19(12-20)5-7-26-8-6-19;/h2-4,9,11H,5-8,10,12,20H2,1H3,(H,21,22,24);1H.
What are the key properties of methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride?
methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120930120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).