2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C11H18N2O2S — CID 114358432

IUPAC2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCC(N)c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-4-5-7(12)10-13-8(6(2)3)9(16-10)11(14)15/h6-7H,4-5,12H2,1-3H3,(H,14,15)
InChIKeyNRXWPZQIVVTVCO-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.76
Rot. Bonds5

About 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114358432) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114358432
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCCC(N)c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-4-5-7(12)10-13-8(6(2)3)9(16-10)11(14)15/h6-7H,4-5,12H2,1-3H3,(H,14,15)
InChIKeyNRXWPZQIVVTVCO-UHFFFAOYSA-N
XLogP2.76
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-2,2-dimethylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358550
2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359862
4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 79393407
ethyl 2-(1-aminobutyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527156
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
2-(1-aminopropyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114358418
2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393479
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392565
2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393406
2-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392907
2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393192
2-[amino(cyclopropyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114358453

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114358432) is 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCCC(N)c1nc(C(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NRXWPZQIVVTVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-5-7(12)10-13-8(6(2)3)9(16-10)11(14)15/h6-7H,4-5,12H2,1-3H3,(H,14,15).
What are the key properties of 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114358432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).