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

C12H20N2O2S — CID 103247348

IUPAC4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCCC(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-9(2)13-7-10-8-17-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyXRASOZDLCNNGCX-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.90
Rot. Bonds8

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

4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103247348) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103247348
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCCC(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-9(2)13-7-10-8-17-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyXRASOZDLCNNGCX-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247696
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]hexan-2-amine
CID 115717931
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713

Frequently Asked Questions

What is the IUPAC name of 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103247348) is 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CCCCCC(C)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is XRASOZDLCNNGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-4-5-6-9(2)13-7-10-8-17-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103247348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).