methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate

C15H19N3O2S — CID 80569027

IUPACmethyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCN(C)c2ccccc2)s1
InChIInChI=1S/C15H19N3O2S/c1-18(12-7-4-3-5-8-12)10-6-9-16-15-17-11-13(21-15)14(19)20-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17)
InChIKeyAHHPJKZBLYBJNA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate

methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate (PubChem CID 80569027) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
PubChem CID80569027
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namemethyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCCN(C)c2ccccc2)s1
InChIInChI=1S/C15H19N3O2S/c1-18(12-7-4-3-5-8-12)10-6-9-16-15-17-11-13(21-15)14(19)20-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17)
InChIKeyAHHPJKZBLYBJNA-UHFFFAOYSA-N
XLogP2.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
CID 80571247
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 106241505
methyl 3-[3-(N-methylanilino)propylsulfamoyl]thiophene-2-carboxylate
CID 3761777
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
N-[3-(N-methylanilino)propyl]pyridine-2-carboxamide
CID 31316694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate (CID 80569027) is methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCCN(C)c2ccccc2)s1.
What is the InChIKey of methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is AHHPJKZBLYBJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-18(12-7-4-3-5-8-12)10-6-9-16-15-17-11-13(21-15)14(19)20-2/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80569027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).