4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid

C19H28N2O2S — CID 122029750

IUPAC4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN2CCSCC2)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O2S/c1-14-2-3-15(13-21-8-10-24-11-9-21)12-18(14)20-17-6-4-16(5-7-17)19(22)23/h2-3,12,16-17,20H,4-11,13H2,1H3,(H,22,23)
InChIKeyPFFNBMMFFRJVFV-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.60
Rot. Bonds5

About 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid

4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029750) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029750
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN2CCSCC2)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O2S/c1-14-2-3-15(13-21-8-10-24-11-9-21)12-18(14)20-17-6-4-16(5-7-17)19(22)23/h2-3,12,16-17,20H,4-11,13H2,1H3,(H,22,23)
InChIKeyPFFNBMMFFRJVFV-UHFFFAOYSA-N
XLogP3.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methyl-5-(thiomorpholine-4-carbonyl)anilino]cyclohexane-1-carboxylic acid
CID 122029766
4-[4-(2-thiomorpholin-4-ylethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029744
4-amino-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 119869979
N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119869974
2-(cyclopropylmethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869911
3-amino-2-methyl-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119869951
4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122029833
4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122033861
bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 73011714
4-ethoxy-3-methyl-N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 86938238
4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid
CID 122033887
(3,5-dimethylphenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724523

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029750) is 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid is Cc1ccc(CN2CCSCC2)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is PFFNBMMFFRJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-2-3-15(13-21-8-10-24-11-9-21)12-18(14)20-17-6-4-16(5-7-17)19(22)23/h2-3,12,16-17,20H,4-11,13H2,1H3,(H,22,23).
What are the key properties of 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid?
4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 348.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).