1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C11H15N3O3S — CID 115446587

IUPAC1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCc1nccs1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H15N3O3S/c15-9(16)11(2-1-3-11)7-14-10(17)13-6-8-12-4-5-18-8/h4-5H,1-3,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyVBZJIBQLRPLYPH-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.20
Rot. Bonds5

About 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446587) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115446587
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCc1nccs1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C11H15N3O3S/c15-9(16)11(2-1-3-11)7-14-10(17)13-6-8-12-4-5-18-8/h4-5H,1-3,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyVBZJIBQLRPLYPH-UHFFFAOYSA-N
XLogP1.20
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311421
1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309764
1-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 54962816
1-[(pyridin-2-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436694
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
4-ethyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126930
1-(1,3-thiazol-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 82238390
4-propyl-1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126929
2-[1-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclopentyl]acetic acid
CID 61283476
1-[[(2R)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-(1,3-thiazol-2-ylmethyl)urea
CID 99823025
1-[[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436821
1-[(1,3-thiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 63934531

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 115446587) is 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCc1nccs1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VBZJIBQLRPLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-9(16)11(2-1-3-11)7-14-10(17)13-6-8-12-4-5-18-8/h4-5H,1-3,6-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).