1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid

C16H23NO3S — CID 120540062

IUPAC1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCCc1cccs1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H23NO3S/c1-17(16(15(19)20)10-3-2-4-11-16)14(18)9-5-7-13-8-6-12-21-13/h6,8,12H,2-5,7,9-11H2,1H3,(H,19,20)
InChIKeyDYZNBLVAIQQTEG-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.32
Rot. Bonds6

About 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid

1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120540062) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120540062
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCCc1cccs1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H23NO3S/c1-17(16(15(19)20)10-3-2-4-11-16)14(18)9-5-7-13-8-6-12-21-13/h6,8,12H,2-5,7,9-11H2,1H3,(H,19,20)
InChIKeyDYZNBLVAIQQTEG-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(dimethylamino)cycloheptyl]-3-thiophen-2-ylpropan-1-one
CID 79074938
1-[methyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539260
1-[methyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539581
1-[methyl(3-thiophen-3-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539458
1-[hexanoyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539722
N-butan-2-yl-N-methyl-4-thiophen-2-ylbutanamide
CID 78854172
N-cyclopentyl-1-[methyl-(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 4210660
1-(1-hydroxycyclohexyl)-3-thiophen-2-ylpropan-1-one
CID 103449732
N-(2-chloroethyl)-N-cyclohexyl-4-thiophen-2-ylbutanamide
CID 63391703
N-methyl-N-piperidin-3-yl-4-thiophen-2-ylbutanamide
CID 63642993
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134037051
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid (CID 120540062) is 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)CCCc1cccs1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DYZNBLVAIQQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17(16(15(19)20)10-3-2-4-11-16)14(18)9-5-7-13-8-6-12-21-13/h6,8,12H,2-5,7,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid?
1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(4-thiophen-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).