2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C13H21N3O2S — CID 62888931

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCC2CN(C)C)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-9(16)8-15(2)3/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyHBXHHCKEELKVAM-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.93
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62888931) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID62888931
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N2CCCC2CN(C)C)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-9(16)8-15(2)3/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyHBXHHCKEELKVAM-UHFFFAOYSA-N
XLogP1.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 62888931) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N2CCCC2CN(C)C)sc1C(=O)O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HBXHHCKEELKVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-10-11(12(17)18)19-13(14-10)16-7-5-6-9(16)8-15(2)3/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62888931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).