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

C11H18N2O2S — CID 114358700

IUPAC2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCNCCc1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-7(2)6-8-10(11(14)15)16-9(13-8)4-5-12-3/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyVMTAMJUEAZAFJU-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.80
Rot. Bonds6

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

2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114358700) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114358700
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCNCCc1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C11H18N2O2S/c1-7(2)6-8-10(11(14)15)16-9(13-8)4-5-12-3/h7,12H,4-6H2,1-3H3,(H,14,15)
InChIKeyVMTAMJUEAZAFJU-UHFFFAOYSA-N
XLogP1.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572
4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114360459
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
methyl 4-ethyl-2-[2-(methylamino)ethyl]-1,3-thiazole-5-carboxylate;hydrochloride
CID 120558464
2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360442
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366
2-[[(E)-3-carboxyprop-2-enoyl]amino]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 82226521
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
2-[2-(2-aminopropanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110460143
2-(2,3-dihydro-1H-inden-2-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360356
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114358700) is 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CNCCc1nc(CC(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VMTAMJUEAZAFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(2)6-8-10(11(14)15)16-9(13-8)4-5-12-3/h7,12H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114358700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).