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5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid

C12H19N3O2S — CID 115424466

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)CC2CCN(C)C2)nc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-10(11(16)17)13-12(18-8)15(3)7-9-4-5-14(2)6-9/h9H,4-7H2,1-3H3,(H,16,17)
InChIKeySKRWGWPESMAOKW-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds4

About 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid

5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 115424466) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID115424466
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)CC2CCN(C)C2)nc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8-10(11(16)17)13-12(18-8)15(3)7-9-4-5-14(2)6-9/h9H,4-7H2,1-3H3,(H,16,17)
InChIKeySKRWGWPESMAOKW-UHFFFAOYSA-N
XLogP1.54
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 115424466) is 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1sc(N(C)CC2CCN(C)C2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SKRWGWPESMAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-10(11(16)17)13-12(18-8)15(3)7-9-4-5-14(2)6-9/h9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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