5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid

C20H26N4O4S2 — CID 70805134

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESCn1nccc1S(=O)(=O)N1CCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C20H26N4O4S2/c1-20(2,3)9-5-15-13-16(18(29-15)19(25)26)22-14-7-11-24(12-8-14)30(27,28)17-6-10-21-23(17)4/h6,10,13-14,22H,7-8,11-12H2,1-4H3,(H,25,26)
InChIKeyJOFTWGRPWXQYAQ-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.84
Rot. Bonds5

About 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 70805134) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
PubChem CID70805134
Molecular FormulaC20H26N4O4S2
Molecular Weight450.59 g/mol
Exact Mass450.14
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESCn1nccc1S(=O)(=O)N1CCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C20H26N4O4S2/c1-20(2,3)9-5-15-13-16(18(29-15)19(25)26)22-14-7-11-24(12-8-14)30(27,28)17-6-10-21-23(17)4/h6,10,13-14,22H,7-8,11-12H2,1-4H3,(H,25,26)
InChIKeyJOFTWGRPWXQYAQ-UHFFFAOYSA-N
XLogP2.84
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,3-dimethylbut-1-ynyl)-3-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70805064
methyl 1-(2-methylpyrazol-3-yl)sulfonylpiperidine-4-carboxylate
CID 113444014
1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 104709610
N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 104710312
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
CID 66655674
(3R)-1-(2-methylpyrazol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 104709718
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58114092
1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708376
1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-one
CID 104709956
3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
CID 142679209
3-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-amine
CID 104710309
4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
CID 139013446

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 70805134) is 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid is Cn1nccc1S(=O)(=O)N1CCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is JOFTWGRPWXQYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-20(2,3)9-5-15-13-16(18(29-15)19(25)26)22-14-7-11-24(12-8-14)30(27,28)17-6-10-21-23(17)4/h6,10,13-14,22H,7-8,11-12H2,1-4H3,(H,25,26).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 450.59 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).