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

C15H25N3O2S — CID 116526599

IUPACethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCN(C(C)C)C2)sc1C
InChIInChI=1S/C15H25N3O2S/c1-5-20-14(19)13-11(4)21-15(17-13)16-8-12-6-7-18(9-12)10(2)3/h10,12H,5-9H2,1-4H3,(H,16,17)
InChIKeyVYJVRIFPQPJAGQ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.77
Rot. Bonds6

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

ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 116526599) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID116526599
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCN(C(C)C)C2)sc1C
InChIInChI=1S/C15H25N3O2S/c1-5-20-14(19)13-11(4)21-15(17-13)16-8-12-6-7-18(9-12)10(2)3/h10,12H,5-9H2,1-4H3,(H,16,17)
InChIKeyVYJVRIFPQPJAGQ-UHFFFAOYSA-N
XLogP2.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 116526599) is ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCC2CCN(C(C)C)C2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is VYJVRIFPQPJAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-20-14(19)13-11(4)21-15(17-13)16-8-12-6-7-18(9-12)10(2)3/h10,12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).