3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H19N3O3S — CID 63825588

IUPAC3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1cscn1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H19N3O3S/c17-12(18)9-2-1-3-10(6-9)16-13(19)14-5-4-11-7-20-8-15-11/h7-10H,1-6H2,(H,17,18)(H2,14,16,19)
InChIKeyLHFNTVPBQBCGNM-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63825588) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63825588
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1cscn1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H19N3O3S/c17-12(18)9-2-1-3-10(6-9)16-13(19)14-5-4-11-7-20-8-15-11/h7-10H,1-6H2,(H,17,18)(H2,14,16,19)
InChIKeyLHFNTVPBQBCGNM-UHFFFAOYSA-N
XLogP1.63
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 84516169
3-(2-pyridin-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63044448
3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106105963
2-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55260652
2-cyclohexyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]acetic acid
CID 63824705
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
2-cyclopropyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]acetic acid
CID 63826114
cis-(1R,3S)-3-(2-thiophen-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319451
3-(1,3-thiazol-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55147887
3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
3-(2-sulfamoylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043362
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249390

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 63825588) is 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCc1cscn1)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LHFNTVPBQBCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-12(18)9-2-1-3-10(6-9)16-13(19)14-5-4-11-7-20-8-15-11/h7-10H,1-6H2,(H,17,18)(H2,14,16,19).
What are the key properties of 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).