N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

C22H24FN3O3S — CID 3227529

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIInChI=1S/C22H24FN3O3S/c1-22(2,3)25-20(28)19(16-9-6-7-11-24-16)26(17-10-5-4-8-15(17)23)21(29)14-12-18(27)30-13-14/h4-11,14,19H,12-13H2,1-3H3,(H,25,28)
InChIKeyJZOPEMBVMHINIY-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (PubChem CID 3227529) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
PubChem CID3227529
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIInChI=1S/C22H24FN3O3S/c1-22(2,3)25-20(28)19(16-9-6-7-11-24-16)26(17-10-5-4-8-15(17)23)21(29)14-12-18(27)30-13-14/h4-11,14,19H,12-13H2,1-3H3,(H,25,28)
InChIKeyJZOPEMBVMHINIY-UHFFFAOYSA-N
XLogP3.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide (CID 3227529) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is CC(C)(C)NC(=O)C(c1ccccn1)N(C(=O)C1CSC(=O)C1)c1ccccc1F.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is JZOPEMBVMHINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-22(2,3)25-20(28)19(16-9-6-7-11-24-16)26(17-10-5-4-8-15(17)23)21(29)14-12-18(27)30-13-14/h4-11,14,19H,12-13H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-fluorophenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3227529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).