2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid

C12H21N3O2S — CID 63726540

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)CCN(C)C)sc1C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-9-10(11(16)17)18-12(13-9)15(4)8-7-14(2)3/h5-8H2,1-4H3,(H,16,17)
InChIKeyYNJMTWBSAGPMNS-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63726540) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID63726540
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)CCN(C)C)sc1C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-9-10(11(16)17)18-12(13-9)15(4)8-7-14(2)3/h5-8H2,1-4H3,(H,16,17)
InChIKeyYNJMTWBSAGPMNS-UHFFFAOYSA-N
XLogP1.79
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 63726540) is 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N(C)CCN(C)C)sc1C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YNJMTWBSAGPMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-6-9-10(11(16)17)18-12(13-9)15(4)8-7-14(2)3/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63726540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).