methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate

C14H21N3O2S — CID 115424355

IUPACmethyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC(N3CCCC3)C2)sc1C
InChIInChI=1S/C14H21N3O2S/c1-10-12(13(18)19-2)15-14(20-10)17-8-5-11(9-17)16-6-3-4-7-16/h11H,3-9H2,1-2H3
InChIKeyZRLHKHSQCLQKHJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.91
Rot. Bonds3

About methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 115424355) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID115424355
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC(N3CCCC3)C2)sc1C
InChIInChI=1S/C14H21N3O2S/c1-10-12(13(18)19-2)15-14(20-10)17-8-5-11(9-17)16-6-3-4-7-16/h11H,3-9H2,1-2H3
InChIKeyZRLHKHSQCLQKHJ-UHFFFAOYSA-N
XLogP1.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (CID 115424355) is methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCC(N3CCCC3)C2)sc1C.
What is the InChIKey of methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZRLHKHSQCLQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-12(13(18)19-2)15-14(20-10)17-8-5-11(9-17)16-6-3-4-7-16/h11H,3-9H2,1-2H3.
What are the key properties of methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).