1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid

C20H22N2O4S — CID 119243500

IUPAC1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)sc1C
InChIInChI=1S/C20H22N2O4S/c1-12-10-17(27-13(12)2)18(23)21-15-7-5-6-14(11-15)19(24)22-9-4-3-8-16(22)20(25)26/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyPLYPHPOFDRUZSY-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.70
Rot. Bonds4

About 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243500) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243500
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)sc1C
InChIInChI=1S/C20H22N2O4S/c1-12-10-17(27-13(12)2)18(23)21-15-7-5-6-14(11-15)19(24)22-9-4-3-8-16(22)20(25)26/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyPLYPHPOFDRUZSY-UHFFFAOYSA-N
XLogP3.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
1-[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243639
1-[3-[(3-ethoxybenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243616
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243578
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-(2-methylsulfonylpropanoylamino)benzoyl]piperidine-2-carboxylic acid
CID 119243514
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
N-(3-carbamoylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 78779650
1-[3-[[5-(methoxymethyl)furan-2-carbonyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243546

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid (CID 119243500) is 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)sc1C.
What is the InChIKey of 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is PLYPHPOFDRUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-10-17(27-13(12)2)18(23)21-15-7-5-6-14(11-15)19(24)22-9-4-3-8-16(22)20(25)26/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).