methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate

C22H28N2O3S — CID 22197757

IUPACmethyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCCC(C)C1
InChIInChI=1S/C22H28N2O3S/c1-14-7-8-16(3)17(10-14)18-13-28-21(20(18)22(26)27-4)23-19(25)12-24-9-5-6-15(2)11-24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,25)
InChIKeyONZQCLALDSDQHS-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.49
Rot. Bonds5

About methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 22197757) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID22197757
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namemethyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCCC(C)C1
InChIInChI=1S/C22H28N2O3S/c1-14-7-8-16(3)17(10-14)18-13-28-21(20(18)22(26)27-4)23-19(25)12-24-9-5-6-15(2)11-24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,25)
InChIKeyONZQCLALDSDQHS-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 4-(2,5-dimethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 22197607
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
methyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197390
methyl 2-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17276236
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096
methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 84560515
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
cis-(1R,2S)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058259
methyl 5-carbamoyl-4-methyl-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 27519205
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
2-[(3S)-3-methylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2681954

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 22197757) is methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CN1CCCC(C)C1.
What is the InChIKey of methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ONZQCLALDSDQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-14-7-8-16(3)17(10-14)18-13-28-21(20(18)22(26)27-4)23-19(25)12-24-9-5-6-15(2)11-24/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22197757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).