1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C14H23NO3S — CID 120539863

IUPAC1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCSCC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23NO3S/c1-15(12(16)11-5-9-19-10-6-11)14(13(17)18)7-3-2-4-8-14/h11H,2-10H2,1H3,(H,17,18)
InChIKeyGVHIFUSXMMUFQT-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.38
Rot. Bonds3

About 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120539863) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120539863
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCSCC1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23NO3S/c1-15(12(16)11-5-9-19-10-6-11)14(13(17)18)7-3-2-4-8-14/h11H,2-10H2,1H3,(H,17,18)
InChIKeyGVHIFUSXMMUFQT-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,1-dioxothiolane-3-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540077
4-[acetyl(methyl)amino]thiane-4-carboxylic acid
CID 63702186
1-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 130573712
1-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539367
1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid
CID 120538857
1-[[2-(cyclohexylcarbamoylamino)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539809
1-[butan-2-yl(methyl)amino]cyclopentane-1-carboxylic acid
CID 82238455
1-[ethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 82236408
1-[methyl(propan-2-yl)amino]cyclooctane-1-carboxylic acid
CID 82236388
N-(1-cyanocyclopentyl)-N-methylcyclohexanecarboxamide
CID 82129288
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
1-[hexanoyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539722

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120539863) is 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCSCC1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GVHIFUSXMMUFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-15(12(16)11-5-9-19-10-6-11)14(13(17)18)7-3-2-4-8-14/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(thiane-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).