2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H15N3O2S2 — CID 166263805

IUPAC2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NCc1nc(C2CC2)cs1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S2/c1-7(12-16-10(6-20-12)13(17)18)14-4-11-15-9(5-19-11)8-2-3-8/h5-8,14H,2-4H2,1H3,(H,17,18)
InChIKeyTYKQUBAFHNBOMN-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.03
Rot. Bonds6

About 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166263805) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166263805
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NCc1nc(C2CC2)cs1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S2/c1-7(12-16-10(6-20-12)13(17)18)14-4-11-15-9(5-19-11)8-2-3-8/h5-8,14H,2-4H2,1H3,(H,17,18)
InChIKeyTYKQUBAFHNBOMN-UHFFFAOYSA-N
XLogP3.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166263804
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
1-[4-[(1S)-1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103499
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2-ethylbutan-1-amine
CID 115757175
N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 75515414
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 166263805) is 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NCc1nc(C2CC2)cs1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TYKQUBAFHNBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-7(12-16-10(6-20-12)13(17)18)14-4-11-15-9(5-19-11)8-2-3-8/h5-8,14H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166263805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).