4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

C15H22N2O3S — CID 79529294

IUPAC4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NCC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C15H22N2O3S/c1-10-2-7-13(21-10)9-17-15(20)16-8-11-3-5-12(6-4-11)14(18)19/h2,7,11-12H,3-6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyTYEQEBHDOOUQFT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.75
Rot. Bonds5

About 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529294) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529294
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CNC(=O)NCC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C15H22N2O3S/c1-10-2-7-13(21-10)9-17-15(20)16-8-11-3-5-12(6-4-11)14(18)19/h2,7,11-12H,3-6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyTYEQEBHDOOUQFT-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 79529294) is 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(CNC(=O)NCC2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is TYEQEBHDOOUQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-2-7-13(21-10)9-17-15(20)16-8-11-3-5-12(6-4-11)14(18)19/h2,7,11-12H,3-6,8-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).