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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Related Compounds

methyl 5-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
CID 115424829
methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113307228
methyl 2-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424528
methyl 6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrazine-2-carboxylate
CID 66449740
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 82751409
methyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423873
methyl 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 80572590
1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048357
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63168560

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).