methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate

C12H19N3O2S — CID 113306855

IUPACmethyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCC2CCCN(C)C2)n1
InChIInChI=1S/C12H19N3O2S/c1-15-5-3-4-9(7-15)6-13-12-14-10(8-18-12)11(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyCANIEOPVIMNBRE-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate

methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 113306855) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID113306855
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCC2CCCN(C)C2)n1
InChIInChI=1S/C12H19N3O2S/c1-15-5-3-4-9(7-15)6-13-12-14-10(8-18-12)11(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyCANIEOPVIMNBRE-UHFFFAOYSA-N
XLogP1.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(oxolan-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115424307
methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 115424261
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 113306641
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80568507
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 113306772
methyl 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 115424823
methyl 2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-4-carboxylate
CID 113306717
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369903
5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107647561
methyl 2-[cyclohexylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 115424126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 113306855) is methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCC2CCCN(C)C2)n1.
What is the InChIKey of methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is CANIEOPVIMNBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15-5-3-4-9(7-15)6-13-12-14-10(8-18-12)11(16)17-2/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).