methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate

C16H19N3O3S — CID 110450768

IUPACmethyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(CCCN)n2)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-16(21)11-4-6-12(7-5-11)18-14(20)9-13-10-23-15(19-13)3-2-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,20)
InChIKeyVMQRWIXDROIPCP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.00
Rot. Bonds7

About methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 110450768) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID110450768
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(CCCN)n2)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-16(21)11-4-6-12(7-5-11)18-14(20)9-13-10-23-15(19-13)3-2-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,20)
InChIKeyVMQRWIXDROIPCP-UHFFFAOYSA-N
XLogP2.00
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 82547722
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-pyridinyl)acetamide
CID 82547746
4-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 82547522
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(3H-benzimidazol-5-yl)acetamide
CID 110450633
N-(4-methoxyphenyl)-2-[2-(2-pyridin-4-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389689
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 82547725
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)acetamide
CID 82547638
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 82547668
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 110450657
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 110450768) is methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(CCCN)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is VMQRWIXDROIPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-16(21)11-4-6-12(7-5-11)18-14(20)9-13-10-23-15(19-13)3-2-8-17/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 110450768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).