1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

C26H38N4O3S — CID 20943252

IUPAC1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2)CC1
InChIInChI=1S/C26H38N4O3S/c1-3-23-24(21-10-8-20(2)9-11-21)34(32,33)28-25(23)30-18-12-22(13-19-30)26(31)27-14-7-17-29-15-5-4-6-16-29/h8-11,22H,3-7,12-19H2,1-2H3,(H,27,31)
InChIKeyKUBZHFKDZCJYQG-UHFFFAOYSA-N
MW486.68 g/mol
LogP3.56
Rot. Bonds7

About 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 20943252) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID20943252
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC Name1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2)CC1
InChIInChI=1S/C26H38N4O3S/c1-3-23-24(21-10-8-20(2)9-11-21)34(32,33)28-25(23)30-18-12-22(13-19-30)26(31)27-14-7-17-29-15-5-4-6-16-29/h8-11,22H,3-7,12-19H2,1-2H3,(H,27,31)
InChIKeyKUBZHFKDZCJYQG-UHFFFAOYSA-N
XLogP3.56
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (CID 20943252) is 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2)CC1.
What is the InChIKey of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is KUBZHFKDZCJYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-3-23-24(21-10-8-20(2)9-11-21)34(32,33)28-25(23)30-18-12-22(13-19-30)26(31)27-14-7-17-29-15-5-4-6-16-29/h8-11,22H,3-7,12-19H2,1-2H3,(H,27,31).
What are the key properties of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).