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

C13H19N3O3S — CID 64816372

IUPAC2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1nccs1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H19N3O3S/c17-12(18)9-3-1-2-4-10(9)16-13(19)15-6-5-11-14-7-8-20-11/h7-10H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyGQIWNEPKNWOUFC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.63
Rot. Bonds5

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

2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64816372) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64816372
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCc1nccs1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H19N3O3S/c17-12(18)9-3-1-2-4-10(9)16-13(19)15-6-5-11-14-7-8-20-11/h7-10H,1-6H2,(H,17,18)(H2,15,16,19)
InChIKeyGQIWNEPKNWOUFC-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

2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64816179
1-cyclobutyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 115618022
2-(2-thiophen-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64816532
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 64825025
2-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64817875
cis-(1S,3R)-3-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092307
2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 103009645
trans-(1R,2R)-2-[4-(1,3-thiazol-2-yl)butanoylamino]cyclohexane-1-carboxamide
CID 100756279
1-[(3S)-1-ethylpiperidin-3-yl]-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 94400531
1-cyclopentyl-3-[2-(1,3-thiazol-2-yl)ethyl]thiourea
CID 116508515
1-[[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311421
(2S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78927419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 64816372) is 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCc1nccs1)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is GQIWNEPKNWOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-12(18)9-3-1-2-4-10(9)16-13(19)15-6-5-11-14-7-8-20-11/h7-10H,1-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
2-[2-(1,3-thiazol-2-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 2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).