4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid

C19H28N2O2S — CID 122029744

IUPAC4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(CCN3CCSCC3)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c22-19(23)16-3-7-18(8-4-16)20-17-5-1-15(2-6-17)9-10-21-11-13-24-14-12-21/h1-2,5-6,16,18,20H,3-4,7-14H2,(H,22,23)
InChIKeyZZAPPQRFDCUUPP-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.33
Rot. Bonds6

About 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid

4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029744) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029744
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(CCN3CCSCC3)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c22-19(23)16-3-7-18(8-4-16)20-17-5-1-15(2-6-17)9-10-21-11-13-24-14-12-21/h1-2,5-6,16,18,20H,3-4,7-14H2,(H,22,23)
InChIKeyZZAPPQRFDCUUPP-UHFFFAOYSA-N
XLogP3.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029750
1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]ethyl]piperidine-4-carboxylic acid
CID 82260369
1-(cyclohexylmethyl)-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606675
(3R)-3-hydroxy-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]piperidine-1-carboxamide
CID 95286627
N-[4-(2-thiomorpholin-4-ylethyl)phenyl]piperidine-3-carboxamide
CID 119869819
3-amino-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119869842
1-[2-[4-(2-ethylbutanoylamino)phenyl]ethyl]piperidine-4-carboxylic acid
CID 82260370
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
CID 119869844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029744) is 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(CCN3CCSCC3)cc2)CC1.
What is the InChIKey of 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is ZZAPPQRFDCUUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c22-19(23)16-3-7-18(8-4-16)20-17-5-1-15(2-6-17)9-10-21-11-13-24-14-12-21/h1-2,5-6,16,18,20H,3-4,7-14H2,(H,22,23).
What are the key properties of 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid?
4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 348.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).