3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid

C21H25N3O4S — CID 71057511

IUPAC3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCN(C(=O)NC)CC1
InChIInChI=1S/C21H25N3O4S/c1-3-18(25)24(15-9-11-23(12-10-15)21(28)22-2)16-13-17(29-19(16)20(26)27)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyZAUIUWQONUMFRH-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.66
Rot. Bonds5

About 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid

3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 71057511) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID71057511
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCN(C(=O)NC)CC1
InChIInChI=1S/C21H25N3O4S/c1-3-18(25)24(15-9-11-23(12-10-15)21(28)22-2)16-13-17(29-19(16)20(26)27)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyZAUIUWQONUMFRH-UHFFFAOYSA-N
XLogP3.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
CID 71057513
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
CID 59752348
CID 59752348
4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
CID 22496247
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
(3-ethoxy-5-phenylthiophen-2-yl)-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 97062901
(3-ethoxy-5-phenylthiophen-2-yl)-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 97062903
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid (CID 71057511) is 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid is CCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCN(C(=O)NC)CC1.
What is the InChIKey of 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is ZAUIUWQONUMFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-18(25)24(15-9-11-23(12-10-15)21(28)22-2)16-13-17(29-19(16)20(26)27)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid?
3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 415.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(methylcarbamoyl)piperidin-4-yl]-propanoylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 71057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).