methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate

C12H19N3O2S — CID 113306772

IUPACmethyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCC2CCN(C)C2)sc1C
InChIInChI=1S/C12H19N3O2S/c1-8-10(11(16)17-3)14-12(18-8)13-6-9-4-5-15(2)7-9/h9H,4-7H2,1-3H3,(H,13,14)
InChIKeyJWIDBWHGGKTYMT-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.60
Rot. Bonds4

About methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 113306772) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID113306772
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCC2CCN(C)C2)sc1C
InChIInChI=1S/C12H19N3O2S/c1-8-10(11(16)17-3)14-12(18-8)13-6-9-4-5-15(2)7-9/h9H,4-7H2,1-3H3,(H,13,14)
InChIKeyJWIDBWHGGKTYMT-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 113306772) is methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCC2CCN(C)C2)sc1C.
What is the InChIKey of methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is JWIDBWHGGKTYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-10(11(16)17-3)14-12(18-8)13-6-9-4-5-15(2)7-9/h9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).