2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid

C12H19N3O2S — CID 105420721

IUPAC2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)C1(CNc2nc(CC(=O)O)cs2)CCC1
InChIInChI=1S/C12H19N3O2S/c1-15(2)12(4-3-5-12)8-13-11-14-9(7-18-11)6-10(16)17/h7H,3-6,8H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBRRIBQMDGXSUTD-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.67
Rot. Bonds6

About 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 105420721) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID105420721
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)C1(CNc2nc(CC(=O)O)cs2)CCC1
InChIInChI=1S/C12H19N3O2S/c1-15(2)12(4-3-5-12)8-13-11-14-9(7-18-11)6-10(16)17/h7H,3-6,8H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBRRIBQMDGXSUTD-UHFFFAOYSA-N
XLogP1.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80576470
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
N-[4-[2-[[1-(dimethylamino)cyclopentyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55912219
2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]acetic acid
CID 9154876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid (CID 105420721) is 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid is CN(C)C1(CNc2nc(CC(=O)O)cs2)CCC1.
What is the InChIKey of 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BRRIBQMDGXSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15(2)12(4-3-5-12)8-13-11-14-9(7-18-11)6-10(16)17/h7H,3-6,8H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(dimethylamino)cyclobutyl]methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 105420721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).