4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid

C16H20N2O2S — CID 65054809

IUPAC4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-10(15-18-13-4-2-3-5-14(13)21-15)17-12-8-6-11(7-9-12)16(19)20/h2-5,10-12,17H,6-9H2,1H3,(H,19,20)
InChIKeyJCUWZDYGNAXHRI-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.59
Rot. Bonds4

About 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid

4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 65054809) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID65054809
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESCC(NC1CCC(C(=O)O)CC1)c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O2S/c1-10(15-18-13-4-2-3-5-14(13)21-15)17-12-8-6-11(7-9-12)16(19)20/h2-5,10-12,17H,6-9H2,1H3,(H,19,20)
InChIKeyJCUWZDYGNAXHRI-UHFFFAOYSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-phenyl-1,3-thiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 122031112
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 115897391
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 81345475
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182
1-[1,3-benzothiazol-2-yl-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3662771
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid (CID 65054809) is 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid is CC(NC1CCC(C(=O)O)CC1)c1nc2ccccc2s1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JCUWZDYGNAXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(15-18-13-4-2-3-5-14(13)21-15)17-12-8-6-11(7-9-12)16(19)20/h2-5,10-12,17H,6-9H2,1H3,(H,19,20).
What are the key properties of 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid?
4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-2-yl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).