4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

C11H18N2O2S — CID 103248470

IUPAC4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCC(CC)NCc1csc(C(=O)O)n1
InChIInChI=1S/C11H18N2O2S/c1-3-5-8(4-2)12-6-9-7-16-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyRPJLZYMTIQMUDS-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.51
Rot. Bonds7

About 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103248470) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103248470
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCC(CC)NCc1csc(C(=O)O)n1
InChIInChI=1S/C11H18N2O2S/c1-3-5-8(4-2)12-6-9-7-16-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyRPJLZYMTIQMUDS-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]hexan-3-amine;hydrochloride
CID 115615153
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[[1-(oxolan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238624

Frequently Asked Questions

What is the IUPAC name of 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103248470) is 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CCCC(CC)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is RPJLZYMTIQMUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-5-8(4-2)12-6-9-7-16-10(13-9)11(14)15/h7-8,12H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103248470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).