N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide

C22H28N2O4S — CID 3221451

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C22H28N2O4S/c1-15-9-12-20(29-15)22(26)24(14-21(25)23-16-7-5-4-6-8-16)18-11-10-17(27-2)13-19(18)28-3/h9-13,16H,4-8,14H2,1-3H3,(H,23,25)
InChIKeyBGLCRLPUMCFXGU-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.17
Rot. Bonds7

About N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide

N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide (PubChem CID 3221451) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide
PubChem CID3221451
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C22H28N2O4S/c1-15-9-12-20(29-15)22(26)24(14-21(25)23-16-7-5-4-6-8-16)18-11-10-17(27-2)13-19(18)28-3/h9-13,16H,4-8,14H2,1-3H3,(H,23,25)
InChIKeyBGLCRLPUMCFXGU-UHFFFAOYSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide (CID 3221451) is N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide is COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)c(OC)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide?
The InChIKey is BGLCRLPUMCFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-9-12-20(29-15)22(26)24(14-21(25)23-16-7-5-4-6-8-16)18-11-10-17(27-2)13-19(18)28-3/h9-13,16H,4-8,14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 3221451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).