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

C12H21N3O2S — CID 80571247

IUPAC2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(C)CCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C12H21N3O2S/c1-9(2)15(3)7-5-4-6-13-12-14-8-10(18-12)11(16)17/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyAHSAIXUSHRNEDH-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.37
Rot. Bonds8

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

2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571247) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571247
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(C)CCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C12H21N3O2S/c1-9(2)15(3)7-5-4-6-13-12-14-8-10(18-12)11(16)17/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyAHSAIXUSHRNEDH-UHFFFAOYSA-N
XLogP2.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.37
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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Related Compounds

2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
CID 106006404
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
2-(octylamino)-1,3-thiazole-5-carboxylic acid
CID 115565235
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064
2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80571471
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
2-(3-cyclopentylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 106006443
methyl 4-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carboxylate
CID 106044634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid (CID 80571247) is 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid is CC(C)N(C)CCCCNc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AHSAIXUSHRNEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)15(3)7-5-4-6-13-12-14-8-10(18-12)11(16)17/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid?
2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(propan-2-yl)amino]butylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).