3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide

C12H14N4OS — CID 112578626

IUPAC3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide
SMILESCN(Cc1cscn1)c1c(N)cccc1C(N)=O
InChIInChI=1S/C12H14N4OS/c1-16(5-8-6-18-7-15-8)11-9(12(14)17)3-2-4-10(11)13/h2-4,6-7H,5,13H2,1H3,(H2,14,17)
InChIKeyAYBYDVDXBCJRNO-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.46
Rot. Bonds4

About 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide

3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide (PubChem CID 112578626) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide.

Molecular Properties

Compound Name3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide
PubChem CID112578626
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide
SMILESCN(Cc1cscn1)c1c(N)cccc1C(N)=O
InChIInChI=1S/C12H14N4OS/c1-16(5-8-6-18-7-15-8)11-9(12(14)17)3-2-4-10(11)13/h2-4,6-7H,5,13H2,1H3,(H2,14,17)
InChIKeyAYBYDVDXBCJRNO-UHFFFAOYSA-N
XLogP1.46
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
CID 115934647
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzamide
CID 115934270
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 104500473
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]benzamide
CID 115934261
2-hydroxy-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 54990504
5-amino-6-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-2-carboxylic acid
CID 114406127
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 107106729
6-N-methyl-6-N-(1,3-thiazol-4-ylmethyl)pyridine-2,3,6-triamine
CID 79825816
2-N,5-dimethyl-2-N-(1,3-thiazol-4-ylmethyl)pyridine-2,4-diamine
CID 83266327
2-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
CID 176827176
1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 82003657
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 79522285

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide?
The IUPAC name of 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide (CID 112578626) is 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide.
What is the SMILES notation for 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide?
The canonical SMILES for 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide is CN(Cc1cscn1)c1c(N)cccc1C(N)=O.
What is the InChIKey of 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide?
The InChIKey is AYBYDVDXBCJRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16(5-8-6-18-7-15-8)11-9(12(14)17)3-2-4-10(11)13/h2-4,6-7H,5,13H2,1H3,(H2,14,17).
What are the key properties of 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide?
3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide has a molecular weight of 262.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide is sourced from PubChem (CID 112578626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).