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

C11H19N3O2S — CID 80569635

IUPAC2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCCCCN(C)C)sc1C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8-9(10(15)16)17-11(13-8)12-6-4-5-7-14(2)3/h4-7H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyRXIRKZTWGSOXFR-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.90
Rot. Bonds7

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

2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569635) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569635
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCCCCN(C)C)sc1C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8-9(10(15)16)17-11(13-8)12-6-4-5-7-14(2)3/h4-7H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyRXIRKZTWGSOXFR-UHFFFAOYSA-N
XLogP1.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569635) is 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCCCCN(C)C)sc1C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RXIRKZTWGSOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-9(10(15)16)17-11(13-8)12-6-4-5-7-14(2)3/h4-7H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 257.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).