3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H17N3O3S — CID 55147887

IUPAC3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCc1nccs1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H17N3O3S/c16-11(17)8-2-1-3-9(6-8)15-12(18)14-7-10-13-4-5-19-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H2,14,15,18)
InChIKeyVSFMZKRNQVKQCJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.59
Rot. Bonds4

About 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 55147887) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID55147887
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCc1nccs1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H17N3O3S/c16-11(17)8-2-1-3-9(6-8)15-12(18)14-7-10-13-4-5-19-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H2,14,15,18)
InChIKeyVSFMZKRNQVKQCJ-UHFFFAOYSA-N
XLogP1.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66032039
1-cyclobutyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 115618022
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114957079
2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64816179
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63042310
cis-(1R,3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319718
3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63825588
3-(2-pyridin-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63044448
1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446587
cis-(1S,3R)-3-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092307
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 55147887) is 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NCc1nccs1)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is VSFMZKRNQVKQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-11(17)8-2-1-3-9(6-8)15-12(18)14-7-10-13-4-5-19-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).