5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid

C26H39N3O3S — CID 53330511

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N3O3S/c1-18-7-9-19(10-8-18)24(30)29(28(6)20-12-15-27(5)16-13-20)22-17-21(11-14-26(2,3)4)33-23(22)25(31)32/h17-20H,7-10,12-13,15-16H2,1-6H3,(H,31,32)
InChIKeyNWJFYAIOIRSLDF-UHFFFAOYSA-N
MW473.68 g/mol
LogP4.94
Rot. Bonds5

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid (PubChem CID 53330511) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid
PubChem CID53330511
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N3O3S/c1-18-7-9-19(10-8-18)24(30)29(28(6)20-12-15-27(5)16-13-20)22-17-21(11-14-26(2,3)4)33-23(22)25(31)32/h17-20H,7-10,12-13,15-16H2,1-6H3,(H,31,32)
InChIKeyNWJFYAIOIRSLDF-UHFFFAOYSA-N
XLogP4.94
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid (CID 53330511) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C2CCN(C)CC2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
The InChIKey is NWJFYAIOIRSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-18-7-9-19(10-8-18)24(30)29(28(6)20-12-15-27(5)16-13-20)22-17-21(11-14-26(2,3)4)33-23(22)25(31)32/h17-20H,7-10,12-13,15-16H2,1-6H3,(H,31,32).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid has a molecular weight of 473.68 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl-(1-methylpiperidin-4-yl)amino]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 53330511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).