1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C12H17N3O3S — CID 113309764

IUPAC1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)Nc1nccs1
InChIInChI=1S/C12H17N3O3S/c16-9(17)12(4-2-1-3-5-12)8-14-10(18)15-11-13-6-7-19-11/h6-7H,1-5,8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyWUTMCGPIIAHXDM-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.30
Rot. Bonds4

About 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309764) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID113309764
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)Nc1nccs1
InChIInChI=1S/C12H17N3O3S/c16-9(17)12(4-2-1-3-5-12)8-14-10(18)15-11-13-6-7-19-11/h6-7H,1-5,8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyWUTMCGPIIAHXDM-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446587
1-[[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311421
1-(aminomethyl)-N-(1,3-thiazol-2-yl)cycloheptane-1-carboxamide
CID 115443706
1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434066
1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 114388760
1-[(pyridin-2-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436694
1-[(thiophen-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436981
1-[(pyridin-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436667
1-[[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436821
1-hydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 110906941
1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543872
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 115428250

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 113309764) is 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)Nc1nccs1.
What is the InChIKey of 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WUTMCGPIIAHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-9(17)12(4-2-1-3-5-12)8-14-10(18)15-11-13-6-7-19-11/h6-7H,1-5,8H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.30, 4 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-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).